(11S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[1-[4-(1-methylcyclopropyl)phenyl]-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C46H57N9O12 — CID 170441167

About (11S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[1-[4-(1-methylcyclopropyl)phenyl]-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

(11S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[1-[4-(1-methylcyclopropyl)phenyl]-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 170441167) has the molecular formula C46H57N9O12 and a molecular weight of 928.01 g/mol. Its IUPAC name is (11S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[1-[4-(1-methylcyclopropyl)phenyl]-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: (11S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[1-[4-(1-methylcyclopropyl)phenyl]-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 170441167
• Molecular Formula: C46H57N9O12
• Molecular Weight: 928.01 g/mol
• Exact Mass: 927.41
• IUPAC Name: (11S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[1-[4-(1-methylcyclopropyl)phenyl]-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: C[C@@H]1NC(=O)C(N(C)C(=O)[C@H](CCN)NC(=O)c2cnn(-c3ccc(C4(C)CC4)cc3)c(=O)c2)c2cc(OC[C@H](O)CN)c(O)c(c2)-c2cc(ccc2OC[C@H](O)CN)CC(C(=O)O)NC1=O
• InChI: InChI=1S/C46H57N9O12/c1-24-41(60)53-35(45(64)65)15-25-4-9-36(66-22-30(56)19-48)32(14-25)33-16-26(17-37(40(33)59)67-23-31(57)20-49)39(43(62)51-24)54(3)44(63)34(10-13-47)52-42(61)27-18-38(58)55(50-21-27)29-7-5-28(6-8-29)46(2)11-12-46/h4-9,14,16-18,21,24,30-31,34-35,39,56-57,59H,10-13,15,19-20,22-23,47-49H2,1-3H3,(H,51,62)(H,52,61)(H,53,60)(H,64,65)/t24-,30+,31+,34-,35?,39?/m0/s1
• InChIKey: QJAFYDOTCRJHGB-LGIFDCHWSA-N
• XLogP: -0.67
• TPSA: 337.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.01
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (11S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[1-[4-(1-methylcyclopropyl)phenyl]-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The IUPAC name of (11S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[1-[4-(1-methylcyclopropyl)phenyl]-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 170441167) is (11S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[1-[4-(1-methylcyclopropyl)phenyl]-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

What is the SMILES notation for (11S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[1-[4-(1-methylcyclopropyl)phenyl]-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The canonical SMILES for (11S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[1-[4-(1-methylcyclopropyl)phenyl]-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is C[C@@H]1NC(=O)C(N(C)C(=O)[C@H](CCN)NC(=O)c2cnn(-c3ccc(C4(C)CC4)cc3)c(=O)c2)c2cc(OC[C@H](O)CN)c(O)c(c2)-c2cc(ccc2OC[C@H](O)CN)CC(C(=O)O)NC1=O.

What is the InChIKey of (11S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[1-[4-(1-methylcyclopropyl)phenyl]-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The InChIKey is QJAFYDOTCRJHGB-LGIFDCHWSA-N. The full InChI is InChI=1S/C46H57N9O12/c1-24-41(60)53-35(45(64)65)15-25-4-9-36(66-22-30(56)19-48)32(14-25)33-16-26(17-37(40(33)59)67-23-31(57)20-49)39(43(62)51-24)54(3)44(63)34(10-13-47)52-42(61)27-18-38(58)55(50-21-27)29-7-5-28(6-8-29)46(2)11-12-46/h4-9,14,16-18,21,24,30-31,34-35,39,56-57,59H,10-13,15,19-20,22-23,47-49H2,1-3H3,(H,51,62)(H,52,61)(H,53,60)(H,64,65)/t24-,30+,31+,34-,35?,39?/m0/s1.

What are the key properties of (11S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[1-[4-(1-methylcyclopropyl)phenyl]-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

(11S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[1-[4-(1-methylcyclopropyl)phenyl]-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 928.01 g/mol, XLogP of -0.67, 17 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[1-[4-(1-methylcyclopropyl)phenyl]-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 170441167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).