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]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide;sulfane

C49H71FN8O7S5 — CID 161023077

About 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]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide;sulfane

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]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide;sulfane (PubChem CID 161023077) has the molecular formula C49H71FN8O7S5 and a molecular weight of 1063.49 g/mol. Its IUPAC name is 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]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 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]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide;sulfane
• PubChem CID: 161023077
• Molecular Formula: C49H71FN8O7S5
• Molecular Weight: 1063.49 g/mol
• Exact Mass: 1062.40
• IUPAC Name: 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]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide;sulfane
• SMILES: C=CC(=O)N1CCC(F)(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)CC1.S.S.S.S
• InChI: InChI=1S/C49H63FN8O7S.4H2S/c1-10-40(59)56-22-18-49(50,19-23-56)47(63)55(8)42(29(3)4)44(60)53-36-25-39-52-37(27-66-39)31-16-17-38-33(24-31)34(43(57(38)11-2)32-14-12-20-51-41(32)30(5)64-9)26-48(6,7)28-65-46(62)35-15-13-21-58(54-35)45(36)61;;;;/h10,12,14,16-17,20,24,27,29-30,35-36,42,54H,1,11,13,15,18-19,21-23,25-26,28H2,2-9H3,(H,53,60);4*1H2/t30-,35-,36-,42-;;;;/m0..../s1
• InChIKey: TYQADXYEZNCRNF-QJUKKULMSA-N
• XLogP: 6.65
• TPSA: 168.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.49
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide;sulfane?

The IUPAC name of 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]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide;sulfane (CID 161023077) is 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]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide;sulfane.

What is the SMILES notation for 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]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide;sulfane?

The canonical SMILES for 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]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide;sulfane is C=CC(=O)N1CCC(F)(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)CC1.S.S.S.S.

What is the InChIKey of 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]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide;sulfane?

The InChIKey is TYQADXYEZNCRNF-QJUKKULMSA-N. The full InChI is InChI=1S/C49H63FN8O7S.4H2S/c1-10-40(59)56-22-18-49(50,19-23-56)47(63)55(8)42(29(3)4)44(60)53-36-25-39-52-37(27-66-39)31-16-17-38-33(24-31)34(43(57(38)11-2)32-14-12-20-51-41(32)30(5)64-9)26-48(6,7)28-65-46(62)35-15-13-21-58(54-35)45(36)61;;;;/h10,12,14,16-17,20,24,27,29-30,35-36,42,54H,1,11,13,15,18-19,21-23,25-26,28H2,2-9H3,(H,53,60);4*1H2/t30-,35-,36-,42-;;;;/m0..../s1.

What are the key properties of 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]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide;sulfane?

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]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide;sulfane has a molecular weight of 1063.49 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-4-fluoro-N-methyl-1-prop-2-enoylpiperidine-4-carboxamide;sulfane is sourced from PubChem (CID 161023077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).