(2S)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-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]-methylamino]-2-oxoethyl]-N,1-dimethylaziridine-2-carboxamide

C49H64N8O7 — CID 158108695

About (2S)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-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]-methylamino]-2-oxoethyl]-N,1-dimethylaziridine-2-carboxamide

(2S)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-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]-methylamino]-2-oxoethyl]-N,1-dimethylaziridine-2-carboxamide (PubChem CID 158108695) has the molecular formula C49H64N8O7 and a molecular weight of 877.10 g/mol. Its IUPAC name is (2S)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-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]-methylamino]-2-oxoethyl]-N,1-dimethylaziridine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-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]-methylamino]-2-oxoethyl]-N,1-dimethylaziridine-2-carboxamide
• PubChem CID: 158108695
• Molecular Formula: C49H64N8O7
• Molecular Weight: 877.10 g/mol
• Exact Mass: 876.49
• IUPAC Name: (2S)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-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]-methylamino]-2-oxoethyl]-N,1-dimethylaziridine-2-carboxamide
• SMILES: CCc1ccncc1-c1c2c3cc(ccc3n1CC)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]1CN1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C49H64N8O7/c1-10-31-16-17-50-25-37(31)44-36-24-49(5,6)28-64-48(63)38-13-12-18-57(52-38)46(61)39(21-30-19-33(22-34(58)20-30)32-14-15-40(35(36)23-32)56(44)11-2)51-45(60)43(29(3)4)55(9)42(59)27-54(8)47(62)41-26-53(41)7/h14-17,19-20,22-23,25,29,38-39,41,43,52,58H,10-13,18,21,24,26-28H2,1-9H3,(H,51,60)/t38-,39-,41-,43-,53?/m0/s1
• InChIKey: FQDPLIMYICKZAG-LYYBTBOJSA-N
• XLogP: 4.56
• TPSA: 169.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.10
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-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]-methylamino]-2-oxoethyl]-N,1-dimethylaziridine-2-carboxamide?

The IUPAC name of (2S)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-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]-methylamino]-2-oxoethyl]-N,1-dimethylaziridine-2-carboxamide (CID 158108695) is (2S)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-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]-methylamino]-2-oxoethyl]-N,1-dimethylaziridine-2-carboxamide.

What is the SMILES notation for (2S)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-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]-methylamino]-2-oxoethyl]-N,1-dimethylaziridine-2-carboxamide?

The canonical SMILES for (2S)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-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]-methylamino]-2-oxoethyl]-N,1-dimethylaziridine-2-carboxamide is CCc1ccncc1-c1c2c3cc(ccc3n1CC)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]1CN1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-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]-methylamino]-2-oxoethyl]-N,1-dimethylaziridine-2-carboxamide?

The InChIKey is FQDPLIMYICKZAG-LYYBTBOJSA-N. The full InChI is InChI=1S/C49H64N8O7/c1-10-31-16-17-50-25-37(31)44-36-24-49(5,6)28-64-48(63)38-13-12-18-57(52-38)46(61)39(21-30-19-33(22-34(58)20-30)32-14-15-40(35(36)23-32)56(44)11-2)51-45(60)43(29(3)4)55(9)42(59)27-54(8)47(62)41-26-53(41)7/h14-17,19-20,22-23,25,29,38-39,41,43,52,58H,10-13,18,21,24,26-28H2,1-9H3,(H,51,60)/t38-,39-,41-,43-,53?/m0/s1.

What are the key properties of (2S)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-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]-methylamino]-2-oxoethyl]-N,1-dimethylaziridine-2-carboxamide?

(2S)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-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]-methylamino]-2-oxoethyl]-N,1-dimethylaziridine-2-carboxamide has a molecular weight of 877.10 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[[(2S)-1-[[(8S,14S)-22-ethyl-21-(4-ethyl-3-pyridinyl)-4-hydroxy-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]-methylamino]-2-oxoethyl]-N,1-dimethylaziridine-2-carboxamide is sourced from PubChem (CID 158108695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).