(3R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide;sulfane

C49H72N8O7S6 — CID 158506921

About (3R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide;sulfane

(3R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide;sulfane (PubChem CID 158506921) has the molecular formula C49H72N8O7S6 and a molecular weight of 1077.57 g/mol. Its IUPAC name is (3R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide;sulfane.

Molecular Properties

• Compound Name: (3R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide;sulfane
• PubChem CID: 158506921
• Molecular Formula: C49H72N8O7S6
• Molecular Weight: 1077.57 g/mol
• Exact Mass: 1076.38
• IUPAC Name: (3R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide;sulfane
• SMILES: CC#CC(=O)N1CC[C@@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3nc(cs3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.S.S.S.S.S
• InChI: InChI=1S/C49H62N8O7S.5H2S/c1-10-14-41(58)55-22-19-32(26-55)46(60)54(8)43(29(3)4)45(59)52-37-24-40-51-38(27-65-40)31-17-18-39-34(23-31)35(44(56(39)11-2)33-15-12-20-50-42(33)30(5)63-9)25-49(6,7)28-64-48(62)36-16-13-21-57(53-36)47(37)61;;;;;/h12,15,17-18,20,23,27,29-30,32,36-37,43,53H,11,13,16,19,21-22,24-26,28H2,1-9H3,(H,52,59);5*1H2/t30-,32+,36-,37-,43-;;;;;/m0...../s1
• InChIKey: HKOORWIXNCLLJU-PJRHGMRTSA-N
• XLogP: 6.12
• TPSA: 168.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.57
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide;sulfane?

The IUPAC name of (3R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide;sulfane (CID 158506921) is (3R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide;sulfane.

What is the SMILES notation for (3R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide;sulfane?

The canonical SMILES for (3R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide;sulfane is CC#CC(=O)N1CC[C@@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3nc(cs3)-c3ccc4c(c3)c(c(-c3cccnc3[C@H](C)OC)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.S.S.S.S.S.

What is the InChIKey of (3R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide;sulfane?

The InChIKey is HKOORWIXNCLLJU-PJRHGMRTSA-N. The full InChI is InChI=1S/C49H62N8O7S.5H2S/c1-10-14-41(58)55-22-19-32(26-55)46(60)54(8)43(29(3)4)45(59)52-37-24-40-51-38(27-65-40)31-17-18-39-34(23-31)35(44(56(39)11-2)33-15-12-20-50-42(33)30(5)63-9)25-49(6,7)28-64-48(62)36-16-13-21-57(53-36)47(37)61;;;;;/h12,15,17-18,20,23,27,29-30,32,36-37,43,53H,11,13,16,19,21-22,24-26,28H2,1-9H3,(H,52,59);5*1H2/t30-,32+,36-,37-,43-;;;;;/m0...../s1.

What are the key properties of (3R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide;sulfane?

(3R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide;sulfane has a molecular weight of 1077.57 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-but-2-ynoyl-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylpyrrolidine-3-carboxamide;sulfane is sourced from PubChem (CID 158506921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).