(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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]-3-methyl-2-[methyl-[2-[methyl-[(2R)-1-methylaziridin-2-yl]sulfonylamino]acetyl]amino]butanamide

C49H66N8O8S — CID 159957952

About (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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]-3-methyl-2-[methyl-[2-[methyl-[(2R)-1-methylaziridin-2-yl]sulfonylamino]acetyl]amino]butanamide

(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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]-3-methyl-2-[methyl-[2-[methyl-[(2R)-1-methylaziridin-2-yl]sulfonylamino]acetyl]amino]butanamide (PubChem CID 159957952) has the molecular formula C49H66N8O8S and a molecular weight of 927.18 g/mol. Its IUPAC name is (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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]-3-methyl-2-[methyl-[2-[methyl-[(2R)-1-methylaziridin-2-yl]sulfonylamino]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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]-3-methyl-2-[methyl-[2-[methyl-[(2R)-1-methylaziridin-2-yl]sulfonylamino]acetyl]amino]butanamide
• PubChem CID: 159957952
• Molecular Formula: C49H66N8O8S
• Molecular Weight: 927.18 g/mol
• Exact Mass: 926.47
• IUPAC Name: (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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]-3-methyl-2-[methyl-[2-[methyl-[(2R)-1-methylaziridin-2-yl]sulfonylamino]acetyl]amino]butanamide
• SMILES: CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)S(=O)(=O)[C@@H]1CN1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C49H66N8O8S/c1-11-56-40-17-16-32-24-36(40)37(45(56)35-14-12-18-50-43(35)29(2)3)25-49(6,7)28-65-48(62)38-15-13-19-57(52-38)47(61)39(22-31-20-33(32)23-34(58)21-31)51-46(60)44(30(4)5)55(10)41(59)26-54(9)66(63,64)42-27-53(42)8/h12,14,16-18,20-21,23-24,29-30,38-39,42,44,52,58H,11,13,15,19,22,25-28H2,1-10H3,(H,51,60)/t38-,39-,42+,44-,53?/m0/s1
• InChIKey: OCYMJBIVZBYYGN-MEHPHPDLSA-N
• XLogP: 4.88
• TPSA: 186.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.18
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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]-3-methyl-2-[methyl-[2-[methyl-[(2R)-1-methylaziridin-2-yl]sulfonylamino]acetyl]amino]butanamide?

The IUPAC name of (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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]-3-methyl-2-[methyl-[2-[methyl-[(2R)-1-methylaziridin-2-yl]sulfonylamino]acetyl]amino]butanamide (CID 159957952) is (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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]-3-methyl-2-[methyl-[2-[methyl-[(2R)-1-methylaziridin-2-yl]sulfonylamino]acetyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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]-3-methyl-2-[methyl-[2-[methyl-[(2R)-1-methylaziridin-2-yl]sulfonylamino]acetyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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]-3-methyl-2-[methyl-[2-[methyl-[(2R)-1-methylaziridin-2-yl]sulfonylamino]acetyl]amino]butanamide is CCn1c(-c2cccnc2C(C)C)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)S(=O)(=O)[C@@H]1CN1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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]-3-methyl-2-[methyl-[2-[methyl-[(2R)-1-methylaziridin-2-yl]sulfonylamino]acetyl]amino]butanamide?

The InChIKey is OCYMJBIVZBYYGN-MEHPHPDLSA-N. The full InChI is InChI=1S/C49H66N8O8S/c1-11-56-40-17-16-32-24-36(40)37(45(56)35-14-12-18-50-43(35)29(2)3)25-49(6,7)28-65-48(62)38-15-13-19-57(52-38)47(61)39(22-31-20-33(32)23-34(58)21-31)51-46(60)44(30(4)5)55(10)41(59)26-54(9)66(63,64)42-27-53(42)8/h12,14,16-18,20-21,23-24,29-30,38-39,42,44,52,58H,11,13,15,19,22,25-28H2,1-10H3,(H,51,60)/t38-,39-,42+,44-,53?/m0/s1.

What are the key properties of (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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]-3-methyl-2-[methyl-[2-[methyl-[(2R)-1-methylaziridin-2-yl]sulfonylamino]acetyl]amino]butanamide?

(2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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]-3-methyl-2-[methyl-[2-[methyl-[(2R)-1-methylaziridin-2-yl]sulfonylamino]acetyl]amino]butanamide has a molecular weight of 927.18 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-21-(2-propan-2-yl-3-pyridinyl)-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]-3-methyl-2-[methyl-[2-[methyl-[(2R)-1-methylaziridin-2-yl]sulfonylamino]acetyl]amino]butanamide is sourced from PubChem (CID 159957952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).