(1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4R)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-3,15-dioxa-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2(29),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide

C61H80N10O9 — CID 176750312

About (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4R)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-3,15-dioxa-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2(29),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide

(1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4R)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-3,15-dioxa-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2(29),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 176750312) has the molecular formula C61H80N10O9 and a molecular weight of 1097.37 g/mol. Its IUPAC name is (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4R)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-3,15-dioxa-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2(29),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4R)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-3,15-dioxa-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2(29),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 176750312
• Molecular Formula: C61H80N10O9
• Molecular Weight: 1097.37 g/mol
• Exact Mass: 1096.61
• IUPAC Name: (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4R)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-3,15-dioxa-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2(29),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCO[C@@H]1CCOC(C)(C)C1)-c1nc(co1)[C@@H](N1CCCC1)[C@H](NC(=O)[C@@H]1[C@@H](C)[C@H]1c1cocn1)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2
• InChI: InChI=1S/C61H80N10O9/c1-35-49(46-31-76-34-63-46)50(35)56(72)65-53-55(69-15-8-9-16-69)47-32-78-57(64-47)37-10-13-48-43(26-37)45(29-60(3,4)33-79-59(74)52-38-24-40(25-38)71(66-52)58(53)73)54(70(48)21-23-77-42-14-22-80-61(5,6)28-42)44-27-41(30-62-51(44)36(2)75-7)68-19-17-67(18-20-68)39-11-12-39/h10,13,26-27,30-32,34-36,38-40,42,49-50,52-53,55,66H,8-9,11-12,14-25,28-29,33H2,1-7H3,(H,65,72)/t35-,36-,38?,40?,42+,49-,50+,52-,53-,55+/m0/s1
• InChIKey: UUFOAHNXHFPDSR-BLYPTFBTSA-N
• XLogP: 7.60
• TPSA: 195.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.37
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4R)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-3,15-dioxa-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2(29),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide?

The IUPAC name of (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4R)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-3,15-dioxa-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2(29),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide (CID 176750312) is (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4R)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-3,15-dioxa-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2(29),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4R)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-3,15-dioxa-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2(29),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide?

The canonical SMILES for (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4R)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-3,15-dioxa-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2(29),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CCO[C@@H]1CCOC(C)(C)C1)-c1nc(co1)[C@@H](N1CCCC1)[C@H](NC(=O)[C@@H]1[C@@H](C)[C@H]1c1cocn1)C(=O)N1N[C@H](C(=O)OCC(C)(C)C2)C2CC1C2.

What is the InChIKey of (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4R)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-3,15-dioxa-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2(29),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide?

The InChIKey is UUFOAHNXHFPDSR-BLYPTFBTSA-N. The full InChI is InChI=1S/C61H80N10O9/c1-35-49(46-31-76-34-63-46)50(35)56(72)65-53-55(69-15-8-9-16-69)47-32-78-57(64-47)37-10-13-48-43(26-37)45(29-60(3,4)33-79-59(74)52-38-24-40(25-38)71(66-52)58(53)73)54(70(48)21-23-77-42-14-22-80-61(5,6)28-42)44-27-41(30-62-51(44)36(2)75-7)68-19-17-67(18-20-68)39-11-12-39/h10,13,26-27,30-32,34-36,38-40,42,49-50,52-53,55,66H,8-9,11-12,14-25,28-29,33H2,1-7H3,(H,65,72)/t35-,36-,38?,40?,42+,49-,50+,52-,53-,55+/m0/s1.

What are the key properties of (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4R)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-3,15-dioxa-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2(29),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide?

(1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4R)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-3,15-dioxa-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2(29),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 1097.37 g/mol, XLogP of 7.60, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R)-N-[(6S,7S,13S)-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-21-[2-[(4R)-2,2-dimethyloxan-4-yl]oxyethyl]-17,17-dimethyl-8,14-dioxo-6-pyrrolidin-1-yl-3,15-dioxa-9,21,27,29-tetrazahexacyclo[17.5.2.12,5.19,13.110,12.022,26]nonacosa-1(25),2(29),4,19,22(26),23-hexaen-7-yl]-2-methyl-3-(1,3-oxazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 176750312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).