(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-pyridin-3-yl-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-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide;sulfane

C53H74N8O7S4 — CID 162189830

About (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-pyridin-3-yl-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-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide;sulfane

(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-pyridin-3-yl-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-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide;sulfane (PubChem CID 162189830) has the molecular formula C53H74N8O7S4 and a molecular weight of 1063.49 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-pyridin-3-yl-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-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide;sulfane.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-pyridin-3-yl-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-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide;sulfane
• PubChem CID: 162189830
• Molecular Formula: C53H74N8O7S4
• Molecular Weight: 1063.49 g/mol
• Exact Mass: 1062.46
• IUPAC Name: (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-pyridin-3-yl-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-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide;sulfane
• SMILES: CCn1c(-c2cccnc2)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CCN3CCOCC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S.S
• InChI: InChI=1S/C53H66N8O7.4H2S/c1-7-60-45-18-17-38-30-41(45)42(48(60)39-14-9-20-54-32-39)31-53(4,5)34-68-52(66)43-15-10-22-61(56-43)51(65)44(29-36-12-8-13-37(38)28-36)55-49(63)47(35(2)3)57(6)50(64)40-19-23-59(33-40)46(62)16-11-21-58-24-26-67-27-25-58;;;;/h8-9,12-14,17-18,20,28,30,32,35,40,43-44,47,56H,7,10,15,19,21-27,29,31,33-34H2,1-6H3,(H,55,63);4*1H2/t40-,43-,44-,47-;;;;/m0..../s1
• InChIKey: ZQDNVEYYRZTWLO-OXQXGOBISA-N
• XLogP: 5.16
• TPSA: 158.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.49
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-pyridin-3-yl-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-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide;sulfane?

The IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-pyridin-3-yl-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-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide;sulfane (CID 162189830) is (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-pyridin-3-yl-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-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide;sulfane.

What is the SMILES notation for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-pyridin-3-yl-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-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide;sulfane?

The canonical SMILES for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-pyridin-3-yl-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-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide;sulfane is CCn1c(-c2cccnc2)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CCN3CCOCC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S.S.

What is the InChIKey of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-pyridin-3-yl-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-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide;sulfane?

The InChIKey is ZQDNVEYYRZTWLO-OXQXGOBISA-N. The full InChI is InChI=1S/C53H66N8O7.4H2S/c1-7-60-45-18-17-38-30-41(45)42(48(60)39-14-9-20-54-32-39)31-53(4,5)34-68-52(66)43-15-10-22-61(56-43)51(65)44(29-36-12-8-13-37(38)28-36)55-49(63)47(35(2)3)57(6)50(64)40-19-23-59(33-40)46(62)16-11-21-58-24-26-67-27-25-58;;;;/h8-9,12-14,17-18,20,28,30,32,35,40,43-44,47,56H,7,10,15,19,21-27,29,31,33-34H2,1-6H3,(H,55,63);4*1H2/t40-,43-,44-,47-;;;;/m0..../s1.

What are the key properties of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-pyridin-3-yl-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-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide;sulfane?

(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-18,18-dimethyl-9,15-dioxo-21-pyridin-3-yl-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-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide;sulfane has a molecular weight of 1063.49 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 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-18,18-dimethyl-9,15-dioxo-21-pyridin-3-yl-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-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide;sulfane is sourced from PubChem (CID 162189830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).