N-butan-2-yl-5-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-8-[[3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanoyl]amino]-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-21-yl]-N-methylpyridine-3-carboxamide

C49H66N8O7 — CID 170061993

About N-butan-2-yl-5-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-8-[[3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanoyl]amino]-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-21-yl]-N-methylpyridine-3-carboxamide

N-butan-2-yl-5-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-8-[[3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanoyl]amino]-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-21-yl]-N-methylpyridine-3-carboxamide (PubChem CID 170061993) has the molecular formula C49H66N8O7 and a molecular weight of 879.12 g/mol. Its IUPAC name is N-butan-2-yl-5-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-8-[[3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanoyl]amino]-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-21-yl]-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-5-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-8-[[3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanoyl]amino]-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-21-yl]-N-methylpyridine-3-carboxamide
• PubChem CID: 170061993
• Molecular Formula: C49H66N8O7
• Molecular Weight: 879.12 g/mol
• Exact Mass: 878.51
• IUPAC Name: N-butan-2-yl-5-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-8-[[3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanoyl]amino]-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-21-yl]-N-methylpyridine-3-carboxamide
• SMILES: CCC(C)N(C)C(=O)c1cncc(-c2c3c4cc(ccc4n2CC)-c2cc(O)cc(c2)C[C@H](NC(=O)C(C(C)C)N(C)C(=O)CNC)C(=O)N2CCC[C@H](N2)C(=O)OCC(C)(C)C3)c1
• InChI: InChI=1S/C49H66N8O7/c1-11-30(5)54(9)46(61)35-21-34(25-51-26-35)44-38-24-49(6,7)28-64-48(63)39-14-13-17-57(53-39)47(62)40(52-45(60)43(29(3)4)55(10)42(59)27-50-8)20-31-18-33(22-36(58)19-31)32-15-16-41(37(38)23-32)56(44)12-2/h15-16,18-19,21-23,25-26,29-30,39-40,43,50,53,58H,11-14,17,20,24,27-28H2,1-10H3,(H,52,60)/t30?,39-,40-,43?/m0/s1
• InChIKey: OKUKGHYOIRFQNZ-BVMKHIQJSA-N
• XLogP: 5.32
• TPSA: 178.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.12
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-8-[[3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanoyl]amino]-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-21-yl]-N-methylpyridine-3-carboxamide?

The IUPAC name of N-butan-2-yl-5-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-8-[[3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanoyl]amino]-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-21-yl]-N-methylpyridine-3-carboxamide (CID 170061993) is N-butan-2-yl-5-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-8-[[3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanoyl]amino]-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-21-yl]-N-methylpyridine-3-carboxamide.

What is the SMILES notation for N-butan-2-yl-5-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-8-[[3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanoyl]amino]-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-21-yl]-N-methylpyridine-3-carboxamide?

The canonical SMILES for N-butan-2-yl-5-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-8-[[3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanoyl]amino]-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-21-yl]-N-methylpyridine-3-carboxamide is CCC(C)N(C)C(=O)c1cncc(-c2c3c4cc(ccc4n2CC)-c2cc(O)cc(c2)C[C@H](NC(=O)C(C(C)C)N(C)C(=O)CNC)C(=O)N2CCC[C@H](N2)C(=O)OCC(C)(C)C3)c1.

What is the InChIKey of N-butan-2-yl-5-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-8-[[3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanoyl]amino]-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-21-yl]-N-methylpyridine-3-carboxamide?

The InChIKey is OKUKGHYOIRFQNZ-BVMKHIQJSA-N. The full InChI is InChI=1S/C49H66N8O7/c1-11-30(5)54(9)46(61)35-21-34(25-51-26-35)44-38-24-49(6,7)28-64-48(63)39-14-13-17-57(53-39)47(62)40(52-45(60)43(29(3)4)55(10)42(59)27-50-8)20-31-18-33(22-36(58)19-31)32-15-16-41(37(38)23-32)56(44)12-2/h15-16,18-19,21-23,25-26,29-30,39-40,43,50,53,58H,11-14,17,20,24,27-28H2,1-10H3,(H,52,60)/t30?,39-,40-,43?/m0/s1.

What are the key properties of N-butan-2-yl-5-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-8-[[3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanoyl]amino]-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-21-yl]-N-methylpyridine-3-carboxamide?

N-butan-2-yl-5-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-8-[[3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanoyl]amino]-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-21-yl]-N-methylpyridine-3-carboxamide has a molecular weight of 879.12 g/mol, XLogP of 5.32, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-5-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-8-[[3-methyl-2-[methyl-[2-(methylamino)acetyl]amino]butanoyl]amino]-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-21-yl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 170061993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).