cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(4R)-1-methylazepan-4-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide

C47H63N7O5S — CID 162764093

About cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(4R)-1-methylazepan-4-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide

cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(4R)-1-methylazepan-4-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide (PubChem CID 162764093) has the molecular formula C47H63N7O5S and a molecular weight of 838.13 g/mol. Its IUPAC name is cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(4R)-1-methylazepan-4-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(4R)-1-methylazepan-4-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide
• PubChem CID: 162764093
• Molecular Formula: C47H63N7O5S
• Molecular Weight: 838.13 g/mol
• Exact Mass: 837.46
• IUPAC Name: cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(4R)-1-methylazepan-4-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide
• SMILES: CCn1c(-c2cc([C@@H]3CCCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-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/C47H63N7O5S/c1-9-53-39-15-14-31-20-33(39)35(43(53)34-21-32(24-48-42(34)29(4)58-8)30-12-10-17-52(7)19-16-30)23-47(5,6)26-59-46(57)36-13-11-18-54(51-36)45(56)37(22-40-49-38(31)25-60-40)50-44(55)41-27(2)28(41)3/h14-15,20-21,24-25,27-30,36-37,41,51H,9-13,16-19,22-23,26H2,1-8H3,(H,50,55)/t27-,28+,29-,30+,36-,37-,41?/m0/s1
• InChIKey: GQJDRPSMIGVTSU-XFSHVCOBSA-N
• XLogP: 7.30
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.13
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(4R)-1-methylazepan-4-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The IUPAC name of cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(4R)-1-methylazepan-4-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide (CID 162764093) is cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(4R)-1-methylazepan-4-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(4R)-1-methylazepan-4-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(4R)-1-methylazepan-4-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide is CCn1c(-c2cc([C@@H]3CCCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-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-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(4R)-1-methylazepan-4-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

The InChIKey is GQJDRPSMIGVTSU-XFSHVCOBSA-N. The full InChI is InChI=1S/C47H63N7O5S/c1-9-53-39-15-14-31-20-33(39)35(43(53)34-21-32(24-48-42(34)29(4)58-8)30-12-10-17-52(7)19-16-30)23-47(5,6)26-59-46(57)36-13-11-18-54(51-36)45(56)37(22-40-49-38(31)25-60-40)50-44(55)41-27(2)28(41)3/h14-15,20-21,24-25,27-30,36-37,41,51H,9-13,16-19,22-23,26H2,1-8H3,(H,50,55)/t27-,28+,29-,30+,36-,37-,41?/m0/s1.

What are the key properties of cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(4R)-1-methylazepan-4-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide?

cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(4R)-1-methylazepan-4-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide has a molecular weight of 838.13 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2R,3S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-[(4R)-1-methylazepan-4-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(25),2,5(28),19,22(26),23-hexaen-7-yl]-2,3-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 162764093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).