(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C54H69N7O8 — CID 167335459

About (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 167335459) has the molecular formula C54H69N7O8 and a molecular weight of 944.19 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 167335459
• Molecular Formula: C54H69N7O8
• Molecular Weight: 944.19 g/mol
• Exact Mass: 943.52
• IUPAC Name: (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3ccc(CN5CC[C@@H](O)C5)cc3)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1
• InChI: InChI=1S/C54H69N7O8/c1-8-47(64)59-22-18-38(30-59)51(66)57(7)48(33(3)4)50(65)55-45-25-35-23-39(26-41(63)24-35)37-16-17-46-42(27-37)43(28-54(5,6)32-69-53(68)44-11-10-20-61(56-44)52(45)67)49(60(46)9-2)36-14-12-34(13-15-36)29-58-21-19-40(62)31-58/h8,12-17,23-24,26-27,33,38,40,44-45,48,56,62-63H,1,9-11,18-22,25,28-32H2,2-7H3,(H,55,65)/t38-,40+,44-,45-,48-/m0/s1
• InChIKey: VWZGYBYGYDWQJF-POGLWDDJSA-N
• XLogP: 5.43
• TPSA: 176.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.19
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 167335459) is (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3ccc(CN5CC[C@@H](O)C5)cc3)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.

What is the InChIKey of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is VWZGYBYGYDWQJF-POGLWDDJSA-N. The full InChI is InChI=1S/C54H69N7O8/c1-8-47(64)59-22-18-38(30-59)51(66)57(7)48(33(3)4)50(65)55-45-25-35-23-39(26-41(63)24-35)37-16-17-46-42(27-37)43(28-54(5,6)32-69-53(68)44-11-10-20-61(56-44)52(45)67)49(60(46)9-2)36-14-12-34(13-15-36)29-58-21-19-40(62)31-58/h8,12-17,23-24,26-27,33,38,40,44-45,48,56,62-63H,1,9-11,18-22,25,28-32H2,2-7H3,(H,55,65)/t38-,40+,44-,45-,48-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 944.19 g/mol, XLogP of 5.43, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 167335459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).