cis-(2S,3R)-N-[(6S,7S,13S)-21-(3-cyanocyclobutyl)-6-(2,5-diazaspiro[3.4]octan-2-yl)-20-[2-[(1S)-1-methoxyethyl]-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

C49H61N9O5S — CID 176749791

About cis-(2S,3R)-N-[(6S,7S,13S)-21-(3-cyanocyclobutyl)-6-(2,5-diazaspiro[3.4]octan-2-yl)-20-[2-[(1S)-1-methoxyethyl]-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-(2S,3R)-N-[(6S,7S,13S)-21-(3-cyanocyclobutyl)-6-(2,5-diazaspiro[3.4]octan-2-yl)-20-[2-[(1S)-1-methoxyethyl]-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 176749791) has the molecular formula C49H61N9O5S and a molecular weight of 888.15 g/mol. Its IUPAC name is cis-(2S,3R)-N-[(6S,7S,13S)-21-(3-cyanocyclobutyl)-6-(2,5-diazaspiro[3.4]octan-2-yl)-20-[2-[(1S)-1-methoxyethyl]-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-(2S,3R)-N-[(6S,7S,13S)-21-(3-cyanocyclobutyl)-6-(2,5-diazaspiro[3.4]octan-2-yl)-20-[2-[(1S)-1-methoxyethyl]-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: 176749791
• Molecular Formula: C49H61N9O5S
• Molecular Weight: 888.15 g/mol
• Exact Mass: 887.45
• IUPAC Name: cis-(2S,3R)-N-[(6S,7S,13S)-21-(3-cyanocyclobutyl)-6-(2,5-diazaspiro[3.4]octan-2-yl)-20-[2-[(1S)-1-methoxyethyl]-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: CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1C1CC(C#N)C1)-c1csc(n1)[C@@H](N1CC3(CCCN3)C1)[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/C49H61N9O5S/c1-27-28(2)39(27)44(59)54-41-43(56-24-49(25-56)14-9-16-52-49)45-53-37(23-64-45)31-12-13-38-34(20-31)35(21-48(4,5)26-63-47(61)36-11-8-17-57(55-36)46(41)60)42(58(38)32-18-30(19-32)22-50)33-10-7-15-51-40(33)29(3)62-6/h7,10,12-13,15,20,23,27-30,32,36,39,41,43,52,55H,8-9,11,14,16-19,21,24-26H2,1-6H3,(H,54,59)/t27-,28+,29-,30?,32?,36-,39?,41-,43-/m0/s1
• InChIKey: UVACDUBZLCHOBK-MSVDOQKQSA-N
• XLogP: 6.50
• TPSA: 166.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.15
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-N-[(6S,7S,13S)-21-(3-cyanocyclobutyl)-6-(2,5-diazaspiro[3.4]octan-2-yl)-20-[2-[(1S)-1-methoxyethyl]-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-(2S,3R)-N-[(6S,7S,13S)-21-(3-cyanocyclobutyl)-6-(2,5-diazaspiro[3.4]octan-2-yl)-20-[2-[(1S)-1-methoxyethyl]-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 176749791) is cis-(2S,3R)-N-[(6S,7S,13S)-21-(3-cyanocyclobutyl)-6-(2,5-diazaspiro[3.4]octan-2-yl)-20-[2-[(1S)-1-methoxyethyl]-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-(2S,3R)-N-[(6S,7S,13S)-21-(3-cyanocyclobutyl)-6-(2,5-diazaspiro[3.4]octan-2-yl)-20-[2-[(1S)-1-methoxyethyl]-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-(2S,3R)-N-[(6S,7S,13S)-21-(3-cyanocyclobutyl)-6-(2,5-diazaspiro[3.4]octan-2-yl)-20-[2-[(1S)-1-methoxyethyl]-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 CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1C1CC(C#N)C1)-c1csc(n1)[C@@H](N1CC3(CCCN3)C1)[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-[(6S,7S,13S)-21-(3-cyanocyclobutyl)-6-(2,5-diazaspiro[3.4]octan-2-yl)-20-[2-[(1S)-1-methoxyethyl]-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 UVACDUBZLCHOBK-MSVDOQKQSA-N. The full InChI is InChI=1S/C49H61N9O5S/c1-27-28(2)39(27)44(59)54-41-43(56-24-49(25-56)14-9-16-52-49)45-53-37(23-64-45)31-12-13-38-34(20-31)35(21-48(4,5)26-63-47(61)36-11-8-17-57(55-36)46(41)60)42(58(38)32-18-30(19-32)22-50)33-10-7-15-51-40(33)29(3)62-6/h7,10,12-13,15,20,23,27-30,32,36,39,41,43,52,55H,8-9,11,14,16-19,21,24-26H2,1-6H3,(H,54,59)/t27-,28+,29-,30?,32?,36-,39?,41-,43-/m0/s1.

What are the key properties of cis-(2S,3R)-N-[(6S,7S,13S)-21-(3-cyanocyclobutyl)-6-(2,5-diazaspiro[3.4]octan-2-yl)-20-[2-[(1S)-1-methoxyethyl]-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-(2S,3R)-N-[(6S,7S,13S)-21-(3-cyanocyclobutyl)-6-(2,5-diazaspiro[3.4]octan-2-yl)-20-[2-[(1S)-1-methoxyethyl]-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 888.15 g/mol, XLogP of 6.50, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2S,3R)-N-[(6S,7S,13S)-21-(3-cyanocyclobutyl)-6-(2,5-diazaspiro[3.4]octan-2-yl)-20-[2-[(1S)-1-methoxyethyl]-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 176749791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).