trans-(1S,2S)-N-[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide

C44H57FN8O5S — CID 170712664

About trans-(1S,2S)-N-[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 170712664) has the molecular formula C44H57FN8O5S and a molecular weight of 829.06 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
• PubChem CID: 170712664
• Molecular Formula: C44H57FN8O5S
• Molecular Weight: 829.06 g/mol
• Exact Mass: 828.42
• IUPAC Name: trans-(1S,2S)-N-[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide
• SMILES: CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(c(F)cc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C44H57FN8O5S/c1-8-52-37-19-33(45)30-18-29(37)32(40(52)31-17-27(22-46-39(31)26(3)57-7)51-14-12-50(6)13-15-51)21-44(4,5)24-58-43(56)34-10-9-11-53(49-34)42(55)35(20-38-47-36(30)23-59-38)48-41(54)28-16-25(28)2/h17-19,22-23,25-26,28,34-35,49H,8-16,20-21,24H2,1-7H3,(H,48,54)/t25-,26-,28-,34-,35-/m0/s1
• InChIKey: ORNOYMBGWAYMMM-YXPWOWJWSA-N
• XLogP: 5.75
• TPSA: 134.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.06
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (CID 170712664) is trans-(1S,2S)-N-[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide is CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(c(F)cc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of trans-(1S,2S)-N-[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

The InChIKey is ORNOYMBGWAYMMM-YXPWOWJWSA-N. The full InChI is InChI=1S/C44H57FN8O5S/c1-8-52-37-19-33(45)30-18-29(37)32(40(52)31-17-27(22-46-39(31)26(3)57-7)51-14-12-50(6)13-15-51)21-44(4,5)24-58-43(56)34-10-9-11-53(49-34)42(55)35(20-38-47-36(30)23-59-38)48-41(54)28-16-25(28)2/h17-19,22-23,25-26,28,34-35,49H,8-16,20-21,24H2,1-7H3,(H,48,54)/t25-,26-,28-,34-,35-/m0/s1.

What are the key properties of trans-(1S,2S)-N-[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide?

trans-(1S,2S)-N-[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 829.06 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[(7S,13S)-21-ethyl-24-fluoro-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-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(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 170712664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).