(3S)-N-[(2S)-1-[[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane

C50H75N9O7S4 — CID 159797853

About (3S)-N-[(2S)-1-[[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane

(3S)-N-[(2S)-1-[[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane (PubChem CID 159797853) has the molecular formula C50H75N9O7S4 and a molecular weight of 1042.47 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane
• PubChem CID: 159797853
• Molecular Formula: C50H75N9O7S4
• Molecular Weight: 1042.47 g/mol
• Exact Mass: 1041.47
• IUPAC Name: (3S)-N-[(2S)-1-[[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-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-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]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cc(CN(C)C)nn3C)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(N3)C2=O)C(C)C)C1.S.S.S.S
• InChI: InChI=1S/C50H67N9O7.4H2S/c1-11-43(61)57-19-17-33(27-57)47(63)55(9)44(30(3)4)46(62)51-40-22-31-20-34(23-36(60)21-31)32-15-16-41-37(24-32)38(45(58(41)12-2)42-25-35(28-54(7)8)52-56(42)10)26-50(5,6)29-66-49(65)39-14-13-18-59(53-39)48(40)64;;;;/h11,15-16,20-21,23-25,30,33,39-40,44,53,60H,1,12-14,17-19,22,26-29H2,2-10H3,(H,51,62);4*1H2/t33-,39-,40-,44-;;;;/m0..../s1
• InChIKey: NJKAMALZIOIIRZ-DHNVTELPSA-N
• XLogP: 5.11
• TPSA: 174.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.47
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane?

The IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane (CID 159797853) is (3S)-N-[(2S)-1-[[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane.

What is the SMILES notation for (3S)-N-[(2S)-1-[[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane?

The canonical SMILES for (3S)-N-[(2S)-1-[[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-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-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]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3cc(CN(C)C)nn3C)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 (3S)-N-[(2S)-1-[[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane?

The InChIKey is NJKAMALZIOIIRZ-DHNVTELPSA-N. The full InChI is InChI=1S/C50H67N9O7.4H2S/c1-11-43(61)57-19-17-33(27-57)47(63)55(9)44(30(3)4)46(62)51-40-22-31-20-34(23-36(60)21-31)32-15-16-41-37(24-32)38(45(58(41)12-2)42-25-35(28-54(7)8)52-56(42)10)26-50(5,6)29-66-49(65)39-14-13-18-59(53-39)48(40)64;;;;/h11,15-16,20-21,23-25,30,33,39-40,44,53,60H,1,12-14,17-19,22,26-29H2,2-10H3,(H,51,62);4*1H2/t33-,39-,40-,44-;;;;/m0..../s1.

What are the key properties of (3S)-N-[(2S)-1-[[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane?

(3S)-N-[(2S)-1-[[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane has a molecular weight of 1042.47 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-[[(8S,14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-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-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide;sulfane is sourced from PubChem (CID 159797853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).