(3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-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]-1-(oxetan-3-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane

C51H73N7O8S5 — CID 159985608

About (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-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]-1-(oxetan-3-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane

(3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-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]-1-(oxetan-3-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane (PubChem CID 159985608) has the molecular formula C51H73N7O8S5 and a molecular weight of 1072.52 g/mol. Its IUPAC name is (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-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]-1-(oxetan-3-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane.

Molecular Properties

• Compound Name: (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-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]-1-(oxetan-3-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane
• PubChem CID: 159985608
• Molecular Formula: C51H73N7O8S5
• Molecular Weight: 1072.52 g/mol
• Exact Mass: 1071.41
• IUPAC Name: (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-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]-1-(oxetan-3-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C2COC2)C1.S.S.S.S.S
• InChI: InChI=1S/C51H63N7O8.5H2S/c1-8-43(59)56-22-19-35(27-56)48(61)55(6)45(36-28-65-29-36)47(60)53-41-24-32-13-10-14-33(23-32)34-17-18-42-38(25-34)39(46(57(42)9-2)37-15-11-20-52-44(37)31(3)64-7)26-51(4,5)30-66-50(63)40-16-12-21-58(54-40)49(41)62;;;;;/h8,10-11,13-15,17-18,20,23,25,31,35-36,40-41,45,54H,1,9,12,16,19,21-22,24,26-30H2,2-7H3,(H,53,60);5*1H2/t31-,35-,40-,41-,45-;;;;;/m0...../s1
• InChIKey: OGHIVTLQAHSHSG-OOISWAHGSA-N
• XLogP: 5.82
• TPSA: 164.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.52
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
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-[(1S)-2-[[(8S,14S)-22-ethyl-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]-1-(oxetan-3-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane?

The IUPAC name of (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-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]-1-(oxetan-3-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane (CID 159985608) is (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-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]-1-(oxetan-3-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane.

What is the SMILES notation for (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-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]-1-(oxetan-3-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane?

The canonical SMILES for (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-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]-1-(oxetan-3-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cccc(c3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C2COC2)C1.S.S.S.S.S.

What is the InChIKey of (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-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]-1-(oxetan-3-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane?

The InChIKey is OGHIVTLQAHSHSG-OOISWAHGSA-N. The full InChI is InChI=1S/C51H63N7O8.5H2S/c1-8-43(59)56-22-19-35(27-56)48(61)55(6)45(36-28-65-29-36)47(60)53-41-24-32-13-10-14-33(23-32)34-17-18-42-38(25-34)39(46(57(42)9-2)37-15-11-20-52-44(37)31(3)64-7)26-51(4,5)30-66-50(63)40-16-12-21-58(54-40)49(41)62;;;;;/h8,10-11,13-15,17-18,20,23,25,31,35-36,40-41,45,54H,1,9,12,16,19,21-22,24,26-30H2,2-7H3,(H,53,60);5*1H2/t31-,35-,40-,41-,45-;;;;;/m0...../s1.

What are the key properties of (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-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]-1-(oxetan-3-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane?

(3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-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]-1-(oxetan-3-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane has a molecular weight of 1072.52 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S)-2-[[(8S,14S)-22-ethyl-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]-1-(oxetan-3-yl)-2-oxoethyl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane is sourced from PubChem (CID 159985608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).