(3S)-N-[2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]carbamoyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane

C51H63N7O8S3 — CID 161366142

About (3S)-N-[2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]carbamoyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane

(3S)-N-[2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]carbamoyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane (PubChem CID 161366142) has the molecular formula C51H63N7O8S3 and a molecular weight of 998.31 g/mol. Its IUPAC name is (3S)-N-[2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]carbamoyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane.

Molecular Properties

• Compound Name: (3S)-N-[2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]carbamoyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane
• PubChem CID: 161366142
• Molecular Formula: C51H63N7O8S3
• Molecular Weight: 998.31 g/mol
• Exact Mass: 997.39
• IUPAC Name: (3S)-N-[2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]carbamoyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane
• SMILES: C=CC(=O)N1CC[C@H](C(=O)Nc2ccccc2C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cnccc3COC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C1.S.S.S
• InChI: InChI=1S/C51H57N7O8.3H2S/c1-6-45(60)56-20-17-33(28-56)47(61)53-41-12-9-8-11-37(41)48(62)54-43-23-31-21-35(24-36(59)22-31)32-14-15-44-38(25-32)39(46(57(44)7-2)40-27-52-18-16-34(40)29-65-5)26-51(3,4)30-66-50(64)42-13-10-19-58(55-42)49(43)63;;;/h6,8-9,11-12,14-16,18,21-22,24-25,27,33,42-43,55,59H,1,7,10,13,17,19-20,23,26,28-30H2,2-5H3,(H,53,61)(H,54,62);3*1H2/t33-,42-,43-;;;/m0.../s1
• InChIKey: VPVKEDLUEJKACD-BVMRRDMBSA-N
• XLogP: 6.52
• TPSA: 184.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.31
LogP ≤ 5	6.52
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-[2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]carbamoyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane?

The IUPAC name of (3S)-N-[2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]carbamoyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane (CID 161366142) is (3S)-N-[2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]carbamoyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane.

What is the SMILES notation for (3S)-N-[2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]carbamoyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane?

The canonical SMILES for (3S)-N-[2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]carbamoyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane is C=CC(=O)N1CC[C@H](C(=O)Nc2ccccc2C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cnccc3COC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C1.S.S.S.

What is the InChIKey of (3S)-N-[2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]carbamoyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane?

The InChIKey is VPVKEDLUEJKACD-BVMRRDMBSA-N. The full InChI is InChI=1S/C51H57N7O8.3H2S/c1-6-45(60)56-20-17-33(28-56)47(61)53-41-12-9-8-11-37(41)48(62)54-43-23-31-21-35(24-36(59)22-31)32-14-15-44-38(25-32)39(46(57(44)7-2)40-27-52-18-16-34(40)29-65-5)26-51(3,4)30-66-50(64)42-13-10-19-58(55-42)49(43)63;;;/h6,8-9,11-12,14-16,18,21-22,24-25,27,33,42-43,55,59H,1,7,10,13,17,19-20,23,26,28-30H2,2-5H3,(H,53,61)(H,54,62);3*1H2/t33-,42-,43-;;;/m0.../s1.

What are the key properties of (3S)-N-[2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]carbamoyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane?

(3S)-N-[2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]carbamoyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane has a molecular weight of 998.31 g/mol, XLogP of 6.52, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[[(8S,14S)-22-ethyl-4-hydroxy-21-[4-(methoxymethyl)-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]carbamoyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane is sourced from PubChem (CID 161366142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).