(8S,11S,14S)-14-[[(2S)-4-amino-2-[[1-(4-cyclohexyloxyphenyl)-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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

C48H61N9O13 — CID 155354412

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[1-(4-cyclohexyloxyphenyl)-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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

(8S,11S,14S)-14-[[(2S)-4-amino-2-[[1-(4-cyclohexyloxyphenyl)-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 155354412) has the molecular formula C48H61N9O13 and a molecular weight of 972.07 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[1-(4-cyclohexyloxyphenyl)-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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: (8S,11S,14S)-14-[[(2S)-4-amino-2-[[1-(4-cyclohexyloxyphenyl)-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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: 155354412
• Molecular Formula: C48H61N9O13
• Molecular Weight: 972.07 g/mol
• Exact Mass: 971.44
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-4-amino-2-[[1-(4-cyclohexyloxyphenyl)-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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@@H](N(C)C(=O)[C@H](CCN)NC(=O)c2cnn(-c3ccc(OC4CCCCC4)cc3)c(=O)c2)c2cc(OC[C@H](O)CN)c(O)c(c2)-c2cc(ccc2OC[C@H](O)CN)C[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/C48H61N9O13/c1-26-44(62)55-38(48(66)67)17-27-8-13-39(68-24-31(58)21-50)35(16-27)36-18-28(19-40(43(36)61)69-25-32(59)22-51)42(46(64)53-26)56(2)47(65)37(14-15-49)54-45(63)29-20-41(60)57(52-23-29)30-9-11-34(12-10-30)70-33-6-4-3-5-7-33/h8-13,16,18-20,23,26,31-33,37-38,42,58-59,61H,3-7,14-15,17,21-22,24-25,49-51H2,1-2H3,(H,53,64)(H,54,63)(H,55,62)(H,66,67)/t26-,31+,32+,37-,38-,42-/m0/s1
• InChIKey: MKOQZNNEGOJDFG-FHTDCMSYSA-N
• XLogP: -0.01
• TPSA: 346.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.07
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[1-(4-cyclohexyloxyphenyl)-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 (8S,11S,14S)-14-[[(2S)-4-amino-2-[[1-(4-cyclohexyloxyphenyl)-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 155354412) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[1-(4-cyclohexyloxyphenyl)-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 (8S,11S,14S)-14-[[(2S)-4-amino-2-[[1-(4-cyclohexyloxyphenyl)-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 (8S,11S,14S)-14-[[(2S)-4-amino-2-[[1-(4-cyclohexyloxyphenyl)-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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@@H](N(C)C(=O)[C@H](CCN)NC(=O)c2cnn(-c3ccc(OC4CCCCC4)cc3)c(=O)c2)c2cc(OC[C@H](O)CN)c(O)c(c2)-c2cc(ccc2OC[C@H](O)CN)C[C@@H](C(=O)O)NC1=O.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[1-(4-cyclohexyloxyphenyl)-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 MKOQZNNEGOJDFG-FHTDCMSYSA-N. The full InChI is InChI=1S/C48H61N9O13/c1-26-44(62)55-38(48(66)67)17-27-8-13-39(68-24-31(58)21-50)35(16-27)36-18-28(19-40(43(36)61)69-25-32(59)22-51)42(46(64)53-26)56(2)47(65)37(14-15-49)54-45(63)29-20-41(60)57(52-23-29)30-9-11-34(12-10-30)70-33-6-4-3-5-7-33/h8-13,16,18-20,23,26,31-33,37-38,42,58-59,61H,3-7,14-15,17,21-22,24-25,49-51H2,1-2H3,(H,53,64)(H,54,63)(H,55,62)(H,66,67)/t26-,31+,32+,37-,38-,42-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[1-(4-cyclohexyloxyphenyl)-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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?

(8S,11S,14S)-14-[[(2S)-4-amino-2-[[1-(4-cyclohexyloxyphenyl)-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 972.07 g/mol, XLogP of -0.01, 18 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[1-(4-cyclohexyloxyphenyl)-6-oxopyridazine-4-carbonyl]amino]butanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 155354412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).