(1S,2S,3R)-2-cyclopropyl-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-8,14-dioxo-4,15-dioxa-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]-3-methylcyclopropane-1-carboxamide

C53H69N9O6 — CID 176749701

About (1S,2S,3R)-2-cyclopropyl-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-8,14-dioxo-4,15-dioxa-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]-3-methylcyclopropane-1-carboxamide

(1S,2S,3R)-2-cyclopropyl-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-8,14-dioxo-4,15-dioxa-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]-3-methylcyclopropane-1-carboxamide (PubChem CID 176749701) has the molecular formula C53H69N9O6 and a molecular weight of 928.19 g/mol. Its IUPAC name is (1S,2S,3R)-2-cyclopropyl-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-8,14-dioxo-4,15-dioxa-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]-3-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R)-2-cyclopropyl-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-8,14-dioxo-4,15-dioxa-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]-3-methylcyclopropane-1-carboxamide
• PubChem CID: 176749701
• Molecular Formula: C53H69N9O6
• Molecular Weight: 928.19 g/mol
• Exact Mass: 927.54
• IUPAC Name: (1S,2S,3R)-2-cyclopropyl-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-8,14-dioxo-4,15-dioxa-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]-3-methylcyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1C1CN(C3CC3)C1)-c1coc(n1)[C@@H](N1CC3(CCCN3C)C1)[C@H](NC(=O)[C@H]1[C@H](C)[C@@H]1C1CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C53H69N9O6/c1-30-42(32-12-13-32)43(30)48(63)56-45-47(60-27-53(28-60)18-9-20-58(53)5)49-55-40(26-67-49)33-14-17-41-37(22-33)38(23-52(3,4)29-68-51(65)39-11-8-21-61(57-39)50(45)64)46(36-10-7-19-54-44(36)31(2)66-6)62(41)35-24-59(25-35)34-15-16-34/h7,10,14,17,19,22,26,30-32,34-35,39,42-43,45,47,57H,8-9,11-13,15-16,18,20-21,23-25,27-29H2,1-6H3,(H,56,63)/t30-,31+,39+,42-,43+,45+,47+/m1/s1
• InChIKey: UBOQZICRDPSWAK-HMEIKUJTSA-N
• XLogP: 6.30
• TPSA: 150.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.19
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-2-cyclopropyl-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-8,14-dioxo-4,15-dioxa-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]-3-methylcyclopropane-1-carboxamide?

The IUPAC name of (1S,2S,3R)-2-cyclopropyl-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-8,14-dioxo-4,15-dioxa-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]-3-methylcyclopropane-1-carboxamide (CID 176749701) is (1S,2S,3R)-2-cyclopropyl-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-8,14-dioxo-4,15-dioxa-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]-3-methylcyclopropane-1-carboxamide.

What is the SMILES notation for (1S,2S,3R)-2-cyclopropyl-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-8,14-dioxo-4,15-dioxa-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]-3-methylcyclopropane-1-carboxamide?

The canonical SMILES for (1S,2S,3R)-2-cyclopropyl-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-8,14-dioxo-4,15-dioxa-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]-3-methylcyclopropane-1-carboxamide is CO[C@@H](C)c1ncccc1-c1c2c3cc(ccc3n1C1CN(C3CC3)C1)-c1coc(n1)[C@@H](N1CC3(CCCN3C)C1)[C@H](NC(=O)[C@H]1[C@H](C)[C@@H]1C1CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (1S,2S,3R)-2-cyclopropyl-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-8,14-dioxo-4,15-dioxa-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]-3-methylcyclopropane-1-carboxamide?

The InChIKey is UBOQZICRDPSWAK-HMEIKUJTSA-N. The full InChI is InChI=1S/C53H69N9O6/c1-30-42(32-12-13-32)43(30)48(63)56-45-47(60-27-53(28-60)18-9-20-58(53)5)49-55-40(26-67-49)33-14-17-41-37(22-33)38(23-52(3,4)29-68-51(65)39-11-8-21-61(57-39)50(45)64)46(36-10-7-19-54-44(36)31(2)66-6)62(41)35-24-59(25-35)34-15-16-34/h7,10,14,17,19,22,26,30-32,34-35,39,42-43,45,47,57H,8-9,11-13,15-16,18,20-21,23-25,27-29H2,1-6H3,(H,56,63)/t30-,31+,39+,42-,43+,45+,47+/m1/s1.

What are the key properties of (1S,2S,3R)-2-cyclopropyl-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-8,14-dioxo-4,15-dioxa-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]-3-methylcyclopropane-1-carboxamide?

(1S,2S,3R)-2-cyclopropyl-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-8,14-dioxo-4,15-dioxa-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]-3-methylcyclopropane-1-carboxamide has a molecular weight of 928.19 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R)-2-cyclopropyl-N-[(6S,7S,13S)-21-(1-cyclopropylazetidin-3-yl)-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-8,14-dioxo-4,15-dioxa-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]-3-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 176749701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).