(1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-4,15-dioxa-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-[(2R)-oxolan-2-yl]cyclopropane-1-carboxamide

C62H85N9O9 — CID 176750033

About (1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-4,15-dioxa-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-[(2R)-oxolan-2-yl]cyclopropane-1-carboxamide

(1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-4,15-dioxa-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-[(2R)-oxolan-2-yl]cyclopropane-1-carboxamide (PubChem CID 176750033) has the molecular formula C62H85N9O9 and a molecular weight of 1100.42 g/mol. Its IUPAC name is (1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-4,15-dioxa-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-[(2R)-oxolan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-4,15-dioxa-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-[(2R)-oxolan-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 176750033
• Molecular Formula: C62H85N9O9
• Molecular Weight: 1100.42 g/mol
• Exact Mass: 1099.65
• IUPAC Name: (1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-4,15-dioxa-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-[(2R)-oxolan-2-yl]cyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCO[C@H]1CCOC(C)(C)C1)-c1coc(n1)[C@@H](N1CCCC1)[C@H](NC(=O)[C@@H]1[C@@H](C)[C@H]1[C@H]1CCCO1)C(=O)N1CC3CC(C3)(N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C62H85N9O9/c1-37-50(49-11-10-24-77-49)51(37)56(72)65-53-55(69-17-8-9-18-69)57-64-47(35-78-57)40-12-15-48-44(27-40)46(32-60(3,4)36-79-59(74)62-29-39(30-62)34-71(66-62)58(53)73)54(70(48)23-26-76-43-16-25-80-61(5,6)31-43)45-28-42(33-63-52(45)38(2)75-7)68-21-19-67(20-22-68)41-13-14-41/h12,15,27-28,33,35,37-39,41,43,49-51,53,55,66H,8-11,13-14,16-26,29-32,34,36H2,1-7H3,(H,65,72)/t37-,38-,39?,43-,49+,50-,51+,53-,55-,62?/m0/s1
• InChIKey: YSCVFLTXPITHLK-RMVGHHFZSA-N
• XLogP: 7.63
• TPSA: 178.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.42
LogP ≤ 5	7.63
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)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-4,15-dioxa-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-[(2R)-oxolan-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of (1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-4,15-dioxa-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-[(2R)-oxolan-2-yl]cyclopropane-1-carboxamide (CID 176750033) is (1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-4,15-dioxa-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-[(2R)-oxolan-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-4,15-dioxa-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-[(2R)-oxolan-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-4,15-dioxa-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-[(2R)-oxolan-2-yl]cyclopropane-1-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCO[C@H]1CCOC(C)(C)C1)-c1coc(n1)[C@@H](N1CCCC1)[C@H](NC(=O)[C@@H]1[C@@H](C)[C@H]1[C@H]1CCCO1)C(=O)N1CC3CC(C3)(N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-4,15-dioxa-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-[(2R)-oxolan-2-yl]cyclopropane-1-carboxamide?

The InChIKey is YSCVFLTXPITHLK-RMVGHHFZSA-N. The full InChI is InChI=1S/C62H85N9O9/c1-37-50(49-11-10-24-77-49)51(37)56(72)65-53-55(69-17-8-9-18-69)57-64-47(35-78-57)40-12-15-48-44(27-40)46(32-60(3,4)36-79-59(74)62-29-39(30-62)34-71(66-62)58(53)73)54(70(48)23-26-76-43-16-25-80-61(5,6)31-43)45-28-42(33-63-52(45)38(2)75-7)68-21-19-67(20-22-68)41-13-14-41/h12,15,27-28,33,35,37-39,41,43,49-51,53,55,66H,8-11,13-14,16-26,29-32,34,36H2,1-7H3,(H,65,72)/t37-,38-,39?,43-,49+,50-,51+,53-,55-,62?/m0/s1.

What are the key properties of (1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-4,15-dioxa-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-[(2R)-oxolan-2-yl]cyclopropane-1-carboxamide?

(1R,2S,3R)-N-[(6S,7S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-4,15-dioxa-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-[(2R)-oxolan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 1100.42 g/mol, XLogP of 7.63, 13 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)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4S)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-4,15-dioxa-9,21,28,29-tetrazahexacyclo[17.5.2.12,5.19,13.111,13.022,26]nonacosa-1(25),2,5(29),19,22(26),23-hexaen-7-yl]-2-methyl-3-[(2R)-oxolan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 176750033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).