cis-(2S,3R)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide

C47H60N8O6S — CID 175664295

About cis-(2S,3R)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide

cis-(2S,3R)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide (PubChem CID 175664295) has the molecular formula C47H60N8O6S and a molecular weight of 865.11 g/mol. Its IUPAC name is cis-(2S,3R)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(2S,3R)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide
• PubChem CID: 175664295
• Molecular Formula: C47H60N8O6S
• Molecular Weight: 865.11 g/mol
• Exact Mass: 864.44
• IUPAC Name: cis-(2S,3R)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(cc4c3n1CCO4)-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/C47H60N8O6S/c1-26-27(2)40(26)44(56)50-36-21-39-49-37(24-62-39)29-18-32-34(22-47(4,5)25-61-46(58)35-8-7-11-55(51-35)45(36)57)42(54-16-17-60-38(19-29)43(32)54)33-20-31(23-48-41(33)28(3)59-6)53-14-12-52(13-15-53)30-9-10-30/h18-20,23-24,26-28,30,35-36,40,51H,7-17,21-22,25H2,1-6H3,(H,50,56)/t26-,27+,28-,35-,36-,40?/m0/s1
• InChIKey: NTXXCKHTQZFNQE-CIAZWUHLSA-N
• XLogP: 5.76
• TPSA: 143.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.11
LogP ≤ 5	5.76
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-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The IUPAC name of cis-(2S,3R)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide (CID 175664295) is cis-(2S,3R)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(2S,3R)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(2S,3R)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(cc4c3n1CCO4)-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-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The InChIKey is NTXXCKHTQZFNQE-CIAZWUHLSA-N. The full InChI is InChI=1S/C47H60N8O6S/c1-26-27(2)40(26)44(56)50-36-21-39-49-37(24-62-39)29-18-32-34(22-47(4,5)25-61-46(58)35-8-7-11-55(51-35)45(36)57)42(54-16-17-60-38(19-29)43(32)54)33-20-31(23-48-41(33)28(3)59-6)53-14-12-52(13-15-53)30-9-10-30/h18-20,23-24,26-28,30,35-36,40,51H,7-17,21-22,25H2,1-6H3,(H,50,56)/t26-,27+,28-,35-,36-,40?/m0/s1.

What are the key properties of cis-(2S,3R)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

cis-(2S,3R)-N-[(7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 865.11 g/mol, XLogP of 5.76, 7 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-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15,24-dioxa-4-thia-9,21,30,31-tetrazahexacyclo[23.3.1.12,5.19,13.019,27.021,26]hentriaconta-1(28),2,5(31),19,25(29),26-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 175664295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).