N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide

C48H63N7O8 — CID 160755911

About N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide

N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide (PubChem CID 160755911) has the molecular formula C48H63N7O8 and a molecular weight of 866.07 g/mol. Its IUPAC name is N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide
• PubChem CID: 160755911
• Molecular Formula: C48H63N7O8
• Molecular Weight: 866.07 g/mol
• Exact Mass: 865.47
• IUPAC Name: N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC(OC)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C48H63N7O8/c1-10-54-40-16-15-31-23-36(40)37(43(54)35-13-11-17-49-41(35)29(4)61-8)24-48(5,6)27-63-46(59)38-14-12-18-55(51-38)45(58)39(21-30-19-32(31)22-33(56)20-30)50-44(57)42(28(2)3)52(7)47(60)53-25-34(26-53)62-9/h11,13,15-17,19-20,22-23,28-29,34,38-39,42,51,56H,10,12,14,18,21,24-27H2,1-9H3,(H,50,57)/t29-,38-,39-,42-/m0/s1
• InChIKey: SJTUAISTUBBWSH-UFTNCSLPSA-N
• XLogP: 5.86
• TPSA: 167.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.07
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide?

The IUPAC name of N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide (CID 160755911) is N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC(OC)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide?

The InChIKey is SJTUAISTUBBWSH-UFTNCSLPSA-N. The full InChI is InChI=1S/C48H63N7O8/c1-10-54-40-16-15-31-23-36(40)37(43(54)35-13-11-17-49-41(35)29(4)61-8)24-48(5,6)27-63-46(59)38-14-12-18-55(51-38)45(58)39(21-30-19-32(31)22-33(56)20-30)50-44(57)42(28(2)3)52(7)47(60)53-25-34(26-53)62-9/h11,13,15-17,19-20,22-23,28-29,34,38-39,42,51,56H,10,12,14,18,21,24-27H2,1-9H3,(H,50,57)/t29-,38-,39-,42-/m0/s1.

What are the key properties of N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide?

N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide has a molecular weight of 866.07 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide is sourced from PubChem (CID 160755911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).