cis-(2S,3R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide

C51H67N9O6S — CID 175664310

About cis-(2S,3R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide

cis-(2S,3R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide (PubChem CID 175664310) has the molecular formula C51H67N9O6S and a molecular weight of 934.22 g/mol. Its IUPAC name is cis-(2S,3R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(2S,3R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide
• PubChem CID: 175664310
• Molecular Formula: C51H67N9O6S
• Molecular Weight: 934.22 g/mol
• Exact Mass: 933.49
• IUPAC Name: cis-(2S,3R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(CCN3CCCC3=O)CC2)cc1-c1c2c3cc(cc4c3n1CCC4)-c1csc(n1)C[C@H](NC(=O)C1[C@@H](C)[C@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C51H67N9O6S/c1-30-31(2)44(30)48(62)54-40-25-42-53-41(28-67-42)34-22-33-10-7-14-59-46(33)36(23-34)38(26-51(4,5)29-66-50(64)39-11-8-15-60(55-39)49(40)63)47(59)37-24-35(27-52-45(37)32(3)65-6)57-19-16-56(17-20-57)18-21-58-13-9-12-43(58)61/h22-24,27-28,30-32,39-40,44,55H,7-21,25-26,29H2,1-6H3,(H,54,62)/t30-,31+,32-,39-,40-,44?/m0/s1
• InChIKey: URFGDZKFRPETMU-IRLIZTCNSA-N
• XLogP: 5.78
• TPSA: 154.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.22
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The IUPAC name of cis-(2S,3R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide (CID 175664310) is cis-(2S,3R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(2S,3R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(2S,3R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide is CO[C@@H](C)c1ncc(N2CCN(CCN3CCCC3=O)CC2)cc1-c1c2c3cc(cc4c3n1CCC4)-c1csc(n1)C[C@H](NC(=O)C1[C@@H](C)[C@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of cis-(2S,3R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The InChIKey is URFGDZKFRPETMU-IRLIZTCNSA-N. The full InChI is InChI=1S/C51H67N9O6S/c1-30-31(2)44(30)48(62)54-40-25-42-53-41(28-67-42)34-22-33-10-7-14-59-46(33)36(23-34)38(26-51(4,5)29-66-50(64)39-11-8-15-60(55-39)49(40)63)47(59)37-24-35(27-52-45(37)32(3)65-6)57-19-16-56(17-20-57)18-21-58-13-9-12-43(58)61/h22-24,27-28,30-32,39-40,44,55H,7-21,25-26,29H2,1-6H3,(H,54,62)/t30-,31+,32-,39-,40-,44?/m0/s1.

What are the key properties of cis-(2S,3R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

cis-(2S,3R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 934.22 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2S,3R)-N-[(7S,13S)-20-[2-[(1S)-1-methoxyethyl]-5-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(29),2,5(31),19,25,27-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 175664310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).