1-cyclopropyl-N-[(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]-5-oxopyrrolidine-3-carboxamide;sulfane

C42H57N7O6S4 — CID 165033291

About 1-cyclopropyl-N-[(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]-5-oxopyrrolidine-3-carboxamide;sulfane

1-cyclopropyl-N-[(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]-5-oxopyrrolidine-3-carboxamide;sulfane (PubChem CID 165033291) has the molecular formula C42H57N7O6S4 and a molecular weight of 884.23 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(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]-5-oxopyrrolidine-3-carboxamide;sulfane.

Molecular Properties

• Compound Name: 1-cyclopropyl-N-[(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]-5-oxopyrrolidine-3-carboxamide;sulfane
• PubChem CID: 165033291
• Molecular Formula: C42H57N7O6S4
• Molecular Weight: 884.23 g/mol
• Exact Mass: 883.33
• IUPAC Name: 1-cyclopropyl-N-[(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]-5-oxopyrrolidine-3-carboxamide;sulfane
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)C1CC(=O)N(C3CC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S
• InChI: InChI=1S/C42H51N7O6S.3H2S/c1-6-47-34-14-11-25-17-29(34)30(38(47)28-9-7-15-43-37(28)24(2)54-5)20-42(3,4)23-55-41(53)31-10-8-16-49(46-31)40(52)32(19-35-44-33(25)22-56-35)45-39(51)26-18-36(50)48(21-26)27-12-13-27;;;/h7,9,11,14-15,17,22,24,26-27,31-32,46H,6,8,10,12-13,16,18-21,23H2,1-5H3,(H,45,51);3*1H2/t24-,26?,31-,32-;;;/m0.../s1
• InChIKey: MZNTVUUSDBXRNQ-KOEZPAADSA-N
• XLogP: 5.55
• TPSA: 147.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.23
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(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]-5-oxopyrrolidine-3-carboxamide;sulfane?

The IUPAC name of 1-cyclopropyl-N-[(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]-5-oxopyrrolidine-3-carboxamide;sulfane (CID 165033291) is 1-cyclopropyl-N-[(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]-5-oxopyrrolidine-3-carboxamide;sulfane.

What is the SMILES notation for 1-cyclopropyl-N-[(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]-5-oxopyrrolidine-3-carboxamide;sulfane?

The canonical SMILES for 1-cyclopropyl-N-[(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]-5-oxopyrrolidine-3-carboxamide;sulfane is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)C1CC(=O)N(C3CC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S.

What is the InChIKey of 1-cyclopropyl-N-[(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]-5-oxopyrrolidine-3-carboxamide;sulfane?

The InChIKey is MZNTVUUSDBXRNQ-KOEZPAADSA-N. The full InChI is InChI=1S/C42H51N7O6S.3H2S/c1-6-47-34-14-11-25-17-29(34)30(38(47)28-9-7-15-43-37(28)24(2)54-5)20-42(3,4)23-55-41(53)31-10-8-16-49(46-31)40(52)32(19-35-44-33(25)22-56-35)45-39(51)26-18-36(50)48(21-26)27-12-13-27;;;/h7,9,11,14-15,17,22,24,26-27,31-32,46H,6,8,10,12-13,16,18-21,23H2,1-5H3,(H,45,51);3*1H2/t24-,26?,31-,32-;;;/m0.../s1.

What are the key properties of 1-cyclopropyl-N-[(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]-5-oxopyrrolidine-3-carboxamide;sulfane?

1-cyclopropyl-N-[(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]-5-oxopyrrolidine-3-carboxamide;sulfane has a molecular weight of 884.23 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-N-[(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]-5-oxopyrrolidine-3-carboxamide;sulfane is sourced from PubChem (CID 165033291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).