1-[(2S)-1-aminopropan-2-yl]sulfonyl-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]-N-methylazetidine-3-carboxamide

C50H68N8O9S — CID 162763418

About 1-[(2S)-1-aminopropan-2-yl]sulfonyl-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]-N-methylazetidine-3-carboxamide

1-[(2S)-1-aminopropan-2-yl]sulfonyl-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]-N-methylazetidine-3-carboxamide (PubChem CID 162763418) has the molecular formula C50H68N8O9S and a molecular weight of 957.21 g/mol. Its IUPAC name is 1-[(2S)-1-aminopropan-2-yl]sulfonyl-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]-N-methylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-1-aminopropan-2-yl]sulfonyl-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]-N-methylazetidine-3-carboxamide
• PubChem CID: 162763418
• Molecular Formula: C50H68N8O9S
• Molecular Weight: 957.21 g/mol
• Exact Mass: 956.48
• IUPAC Name: 1-[(2S)-1-aminopropan-2-yl]sulfonyl-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]-N-methylazetidine-3-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)C1CN(S(=O)(=O)[C@@H](C)CN)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C50H68N8O9S/c1-10-57-42-16-15-33-23-38(42)39(45(57)37-13-11-17-52-43(37)31(5)66-9)24-50(6,7)28-67-49(63)40-14-12-18-58(54-40)48(62)41(21-32-19-34(33)22-36(59)20-32)53-46(60)44(29(2)3)55(8)47(61)35-26-56(27-35)68(64,65)30(4)25-51/h11,13,15-17,19-20,22-23,29-31,35,40-41,44,54,59H,10,12,14,18,21,24-28,51H2,1-9H3,(H,53,60)/t30-,31-,40-,41-,44-/m0/s1
• InChIKey: PNMGAQOCMVPPRD-FKSBFJSRSA-N
• XLogP: 4.54
• TPSA: 218.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.21
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-aminopropan-2-yl]sulfonyl-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]-N-methylazetidine-3-carboxamide?

The IUPAC name of 1-[(2S)-1-aminopropan-2-yl]sulfonyl-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]-N-methylazetidine-3-carboxamide (CID 162763418) is 1-[(2S)-1-aminopropan-2-yl]sulfonyl-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]-N-methylazetidine-3-carboxamide.

What is the SMILES notation for 1-[(2S)-1-aminopropan-2-yl]sulfonyl-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]-N-methylazetidine-3-carboxamide?

The canonical SMILES for 1-[(2S)-1-aminopropan-2-yl]sulfonyl-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]-N-methylazetidine-3-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)C1CN(S(=O)(=O)[C@@H](C)CN)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of 1-[(2S)-1-aminopropan-2-yl]sulfonyl-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]-N-methylazetidine-3-carboxamide?

The InChIKey is PNMGAQOCMVPPRD-FKSBFJSRSA-N. The full InChI is InChI=1S/C50H68N8O9S/c1-10-57-42-16-15-33-23-38(42)39(45(57)37-13-11-17-52-43(37)31(5)66-9)24-50(6,7)28-67-49(63)40-14-12-18-58(54-40)48(62)41(21-32-19-34(33)22-36(59)20-32)53-46(60)44(29(2)3)55(8)47(61)35-26-56(27-35)68(64,65)30(4)25-51/h11,13,15-17,19-20,22-23,29-31,35,40-41,44,54,59H,10,12,14,18,21,24-28,51H2,1-9H3,(H,53,60)/t30-,31-,40-,41-,44-/m0/s1.

What are the key properties of 1-[(2S)-1-aminopropan-2-yl]sulfonyl-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]-N-methylazetidine-3-carboxamide?

1-[(2S)-1-aminopropan-2-yl]sulfonyl-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]-N-methylazetidine-3-carboxamide has a molecular weight of 957.21 g/mol, XLogP of 4.54, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-aminopropan-2-yl]sulfonyl-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]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 162763418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).