Bactenecin

Catalog	DGS116229368
CAS	116229-36-8
Structure
Synonyms	Bactinicin
IUPAC Name	2-[[28-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-13,22-di(butan-2-yl)-10,25-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15,18,21,24,27-octaoxo-7,16,19-tri(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular Weight	1483.89
Molecular Formula	C63H118N24O13S2
InChI	InChI=1S/C63H118N24O13S2/c1-13-34(11)46-57(97)78-38(21-17-25-75-62(69)70)49(89)83-43(31(5)6)54(94)82-42(53(93)79-39(59(99)100)22-18-26-76-63(71)72)29-102-101-28-41(81-51(91)40(27-30(3)4)80-48(88)36(64)19-15-23-73-60(65)66)52(92)77-37(20-16-24-74-61(67)68)50(90)86-47(35(12)14-2)58(98)85-44(32(7)8)55(95)84-45(33(9)10)56(96)87-46/h30-47H,13-29,64H2,1-12H3,(H,77,92)(H,78,97)(H,79,93)(H,80,88)(H,81,91)(H,82,94)(H,83,89)(H,84,95)(H,85,98)(H,86,90)(H,87,96)(H,99,100)(H4,65,66,73)(H4,67,68,74)(H4,69,70,75)(H4,71,72,76)
InChI Key	RHISNKCGUDDGEG-UHFFFAOYSA-N
Density	1.43±0.1 g/cm³ (Predicted)
Complexity	2890
Exact Mass	1482.87516226
Formal Charge	0
Heavy Atom Count	102
Hydrogen Bond Acceptor Count	20
Hydrogen Bond Donor Count	21
Isomeric SMILES	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)C)CCCN=C(N)N)C(C)CC)C(C)C)C(C)C
Monoisotopic Mass	1482.87516226
pKa	3.50±0.21 (Predicted)
Rotatable Bond Count	32
Storage Conditions	-20 °C
Topological Polar Surface Area	692 Ų
XLogP3-AA	-4