(1-prop-2-enoylazetidin-3-yl) N-[(2S)-1-[[(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]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;sulfane

C50H71N7O8S4 — CID 159260446

About (1-prop-2-enoylazetidin-3-yl) N-[(2S)-1-[[(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]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;sulfane

(1-prop-2-enoylazetidin-3-yl) N-[(2S)-1-[[(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]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;sulfane (PubChem CID 159260446) has the molecular formula C50H71N7O8S4 and a molecular weight of 1026.43 g/mol. Its IUPAC name is (1-prop-2-enoylazetidin-3-yl) N-[(2S)-1-[[(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]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;sulfane.

Molecular Properties

• Compound Name: (1-prop-2-enoylazetidin-3-yl) N-[(2S)-1-[[(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]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;sulfane
• PubChem CID: 159260446
• Molecular Formula: C50H71N7O8S4
• Molecular Weight: 1026.43 g/mol
• Exact Mass: 1025.42
• IUPAC Name: (1-prop-2-enoylazetidin-3-yl) N-[(2S)-1-[[(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]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;sulfane
• SMILES: C=CC(=O)N1CC(OC(=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)C(C)C)C1.S.S.S.S
• InChI: InChI=1S/C50H63N7O8.4H2S/c1-10-42(58)55-27-35(28-55)65-49(62)54(8)44(30(3)4)46(59)52-40-24-32-15-12-16-33(23-32)34-19-20-41-37(25-34)38(45(56(41)11-2)36-17-13-21-51-43(36)31(5)63-9)26-50(6,7)29-64-48(61)39-18-14-22-57(53-39)47(40)60;;;;/h10,12-13,15-17,19-21,23,25,30-31,35,39-40,44,53H,1,11,14,18,22,24,26-29H2,2-9H3,(H,52,59);4*1H2/t31-,39-,40-,44-;;;;/m0..../s1
• InChIKey: KWLAWTRSFSZJNP-BHYZRZCYSA-N
• XLogP: 6.69
• TPSA: 164.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.43
LogP ≤ 5	6.69
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 (1-prop-2-enoylazetidin-3-yl) N-[(2S)-1-[[(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]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;sulfane?

The IUPAC name of (1-prop-2-enoylazetidin-3-yl) N-[(2S)-1-[[(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]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;sulfane (CID 159260446) is (1-prop-2-enoylazetidin-3-yl) N-[(2S)-1-[[(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]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;sulfane.

What is the SMILES notation for (1-prop-2-enoylazetidin-3-yl) N-[(2S)-1-[[(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]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;sulfane?

The canonical SMILES for (1-prop-2-enoylazetidin-3-yl) N-[(2S)-1-[[(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]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;sulfane is C=CC(=O)N1CC(OC(=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)C(C)C)C1.S.S.S.S.

What is the InChIKey of (1-prop-2-enoylazetidin-3-yl) N-[(2S)-1-[[(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]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;sulfane?

The InChIKey is KWLAWTRSFSZJNP-BHYZRZCYSA-N. The full InChI is InChI=1S/C50H63N7O8.4H2S/c1-10-42(58)55-27-35(28-55)65-49(62)54(8)44(30(3)4)46(59)52-40-24-32-15-12-16-33(23-32)34-19-20-41-37(25-34)38(45(56(41)11-2)36-17-13-21-51-43(36)31(5)63-9)26-50(6,7)29-64-48(61)39-18-14-22-57(53-39)47(40)60;;;;/h10,12-13,15-17,19-21,23,25,30-31,35,39-40,44,53H,1,11,14,18,22,24,26-29H2,2-9H3,(H,52,59);4*1H2/t31-,39-,40-,44-;;;;/m0..../s1.

What are the key properties of (1-prop-2-enoylazetidin-3-yl) N-[(2S)-1-[[(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]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;sulfane?

(1-prop-2-enoylazetidin-3-yl) N-[(2S)-1-[[(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]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;sulfane has a molecular weight of 1026.43 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-prop-2-enoylazetidin-3-yl) N-[(2S)-1-[[(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]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;sulfane is sourced from PubChem (CID 159260446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).