cis-(2S,3R)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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

C54H74N8O9S — CID 176749107

About cis-(2S,3R)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-(2S,3R)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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 176749107) has the molecular formula C54H74N8O9S and a molecular weight of 1011.30 g/mol. Its IUPAC name is cis-(2S,3R)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-(2S,3R)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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: 176749107
• Molecular Formula: C54H74N8O9S
• Molecular Weight: 1011.30 g/mol
• Exact Mass: 1010.53
• IUPAC Name: cis-(2S,3R)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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: CCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cc(N4CCN(C5COC5)CC4)cnc2[C@H](C)OC)n3CCOC2CCOCC2)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H]1NC(=O)C1[C@@H](C)[C@H]1C
• InChI: InChI=1S/C54H74N8O9S/c1-8-69-49-47(57-50(63)45-32(2)33(45)3)52(64)62-15-9-10-42(58-62)53(65)71-31-54(5,6)26-41-39-24-35(43-30-72-51(49)56-43)11-12-44(39)61(20-23-70-38-13-21-67-22-14-38)48(41)40-25-36(27-55-46(40)34(4)66-7)59-16-18-60(19-17-59)37-28-68-29-37/h11-12,24-25,27,30,32-34,37-38,42,45,47,49,58H,8-10,13-23,26,28-29,31H2,1-7H3,(H,57,63)/t32-,33+,34-,42-,45?,47-,49-/m0/s1
• InChIKey: TWTBVZHSUZICEQ-JNILHGAHSA-N
• XLogP: 6.34
• TPSA: 171.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.30
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-(2S,3R)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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 176749107) is cis-(2S,3R)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-(2S,3R)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-(2S,3R)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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 CCO[C@@H]1c2nc(cs2)-c2ccc3c(c2)c(c(-c2cc(N4CCN(C5COC5)CC4)cnc2[C@H](C)OC)n3CCOC2CCOCC2)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H]1NC(=O)C1[C@@H](C)[C@H]1C.

What is the InChIKey of cis-(2S,3R)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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 TWTBVZHSUZICEQ-JNILHGAHSA-N. The full InChI is InChI=1S/C54H74N8O9S/c1-8-69-49-47(57-50(63)45-32(2)33(45)3)52(64)62-15-9-10-42(58-62)53(65)71-31-54(5,6)26-41-39-24-35(43-30-72-51(49)56-43)11-12-44(39)61(20-23-70-38-13-21-67-22-14-38)48(41)40-25-36(27-55-46(40)34(4)66-7)59-16-18-60(19-17-59)37-28-68-29-37/h11-12,24-25,27,30,32-34,37-38,42,45,47,49,58H,8-10,13-23,26,28-29,31H2,1-7H3,(H,57,63)/t32-,33+,34-,42-,45?,47-,49-/m0/s1.

What are the key properties of cis-(2S,3R)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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-(2S,3R)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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 1011.30 g/mol, XLogP of 6.34, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2S,3R)-N-[(6S,7S,13S)-6-ethoxy-20-[2-[(1S)-1-methoxyethyl]-5-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-17,17-dimethyl-21-[2-(oxan-4-yloxy)ethyl]-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 176749107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).