(1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-(1-pyrimidin-4-yl-1,6-diazaspiro[3.3]heptan-6-yl)-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide

C57H66N12O5S — CID 176750003

About (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-(1-pyrimidin-4-yl-1,6-diazaspiro[3.3]heptan-6-yl)-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide

(1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-(1-pyrimidin-4-yl-1,6-diazaspiro[3.3]heptan-6-yl)-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 176750003) has the molecular formula C57H66N12O5S and a molecular weight of 1031.30 g/mol. Its IUPAC name is (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-(1-pyrimidin-4-yl-1,6-diazaspiro[3.3]heptan-6-yl)-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-(1-pyrimidin-4-yl-1,6-diazaspiro[3.3]heptan-6-yl)-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide
• PubChem CID: 176750003
• Molecular Formula: C57H66N12O5S
• Molecular Weight: 1031.30 g/mol
• Exact Mass: 1030.50
• IUPAC Name: (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-(1-pyrimidin-4-yl-1,6-diazaspiro[3.3]heptan-6-yl)-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1C1CN(C3CC3)C1)-c1csc(n1)[C@@H](N1CC3(CCN3c3ccncn3)C1)[C@H](NC(=O)[C@@H]1[C@@H](C)[C@H]1c1ccccn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C57H66N12O5S/c1-33-46(41-11-6-7-19-59-41)47(33)52(70)63-49-51(66-29-57(30-66)18-23-67(57)45-17-21-58-32-61-45)53-62-43(28-75-53)35-13-16-44-39(24-35)40(25-56(3,4)31-74-55(72)42-12-9-22-68(64-42)54(49)71)50(38-10-8-20-60-48(38)34(2)73-5)69(44)37-26-65(27-37)36-14-15-36/h6-8,10-11,13,16-17,19-21,24,28,32-34,36-37,42,46-47,49,51,64H,9,12,14-15,18,22-23,25-27,29-31H2,1-5H3,(H,63,70)/t33-,34-,42-,46-,47+,49-,51-/m0/s1
• InChIKey: SOTSCIBHDFXXGE-QXURWFPZSA-N
• XLogP: 6.90
• TPSA: 176.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.30
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-(1-pyrimidin-4-yl-1,6-diazaspiro[3.3]heptan-6-yl)-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide?

The IUPAC name of (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-(1-pyrimidin-4-yl-1,6-diazaspiro[3.3]heptan-6-yl)-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide (CID 176750003) is (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-(1-pyrimidin-4-yl-1,6-diazaspiro[3.3]heptan-6-yl)-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-(1-pyrimidin-4-yl-1,6-diazaspiro[3.3]heptan-6-yl)-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-(1-pyrimidin-4-yl-1,6-diazaspiro[3.3]heptan-6-yl)-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide is CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1C1CN(C3CC3)C1)-c1csc(n1)[C@@H](N1CC3(CCN3c3ccncn3)C1)[C@H](NC(=O)[C@@H]1[C@@H](C)[C@H]1c1ccccn1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-(1-pyrimidin-4-yl-1,6-diazaspiro[3.3]heptan-6-yl)-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide?

The InChIKey is SOTSCIBHDFXXGE-QXURWFPZSA-N. The full InChI is InChI=1S/C57H66N12O5S/c1-33-46(41-11-6-7-19-59-41)47(33)52(70)63-49-51(66-29-57(30-66)18-23-67(57)45-17-21-58-32-61-45)53-62-43(28-75-53)35-13-16-44-39(24-35)40(25-56(3,4)31-74-55(72)42-12-9-22-68(64-42)54(49)71)50(38-10-8-20-60-48(38)34(2)73-5)69(44)37-26-65(27-37)36-14-15-36/h6-8,10-11,13,16-17,19-21,24,28,32-34,36-37,42,46-47,49,51,64H,9,12,14-15,18,22-23,25-27,29-31H2,1-5H3,(H,63,70)/t33-,34-,42-,46-,47+,49-,51-/m0/s1.

What are the key properties of (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-(1-pyrimidin-4-yl-1,6-diazaspiro[3.3]heptan-6-yl)-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide?

(1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-(1-pyrimidin-4-yl-1,6-diazaspiro[3.3]heptan-6-yl)-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 1031.30 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R)-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-6-(1-pyrimidin-4-yl-1,6-diazaspiro[3.3]heptan-6-yl)-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-methyl-3-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 176750003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).