N-[(1S)-1-cyclopentyl-2-[[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-2-oxoethyl]-N-methyl-8-(5-methyl-1,2-dihydrotriazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-3-carboxamide

C62H86F3N13O8 — CID 176947021

About N-[(1S)-1-cyclopentyl-2-[[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-2-oxoethyl]-N-methyl-8-(5-methyl-1,2-dihydrotriazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-3-carboxamide

N-[(1S)-1-cyclopentyl-2-[[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-2-oxoethyl]-N-methyl-8-(5-methyl-1,2-dihydrotriazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 176947021) has the molecular formula C62H86F3N13O8 and a molecular weight of 1198.45 g/mol. Its IUPAC name is N-[(1S)-1-cyclopentyl-2-[[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-2-oxoethyl]-N-methyl-8-(5-methyl-1,2-dihydrotriazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclopentyl-2-[[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-2-oxoethyl]-N-methyl-8-(5-methyl-1,2-dihydrotriazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
• PubChem CID: 176947021
• Molecular Formula: C62H86F3N13O8
• Molecular Weight: 1198.45 g/mol
• Exact Mass: 1197.67
• IUPAC Name: N-[(1S)-1-cyclopentyl-2-[[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-2-oxoethyl]-N-methyl-8-(5-methyl-1,2-dihydrotriazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
• SMILES: CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)N1CCO[C@@H](C[C@H](NC(=O)[C@H](C3CCCC3)N(C)C(=O)C3CC4CCC(C3)N4C(=O)N3C=C(C)NN3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1
• InChI: InChI=1S/C62H86F3N13O8/c1-37-33-77(70-68-37)60(83)78-43-15-16-44(78)27-40(26-43)57(80)71(5)54(39-10-7-8-11-39)56(79)67-51-30-46-34-74(24-25-85-46)42-17-18-52-47(28-42)49(31-61(3,4)36-86-59(82)50-12-9-19-76(69-50)58(51)81)55(75(52)35-62(63,64)65)48-29-45(32-66-53(48)38(2)84-6)73-22-20-72(21-23-73)41-13-14-41/h17-18,28-29,32-33,38-41,43-44,46,50-51,54,68-70H,7-16,19-27,30-31,34-36H2,1-6H3,(H,67,79)/t38-,40?,43?,44?,46-,50-,51-,54-/m0/s1
• InChIKey: BRKIGTHMEKEOOO-NXNHGHEXSA-N
• XLogP: 6.52
• TPSA: 201.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.45
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopentyl-2-[[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-2-oxoethyl]-N-methyl-8-(5-methyl-1,2-dihydrotriazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?

The IUPAC name of N-[(1S)-1-cyclopentyl-2-[[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-2-oxoethyl]-N-methyl-8-(5-methyl-1,2-dihydrotriazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 176947021) is N-[(1S)-1-cyclopentyl-2-[[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-2-oxoethyl]-N-methyl-8-(5-methyl-1,2-dihydrotriazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyclopentyl-2-[[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-2-oxoethyl]-N-methyl-8-(5-methyl-1,2-dihydrotriazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?

The canonical SMILES for N-[(1S)-1-cyclopentyl-2-[[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-2-oxoethyl]-N-methyl-8-(5-methyl-1,2-dihydrotriazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-3-carboxamide is CO[C@@H](C)c1ncc(N2CCN(C3CC3)CC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)N1CCO[C@@H](C[C@H](NC(=O)[C@H](C3CCCC3)N(C)C(=O)C3CC4CCC(C3)N4C(=O)N3C=C(C)NN3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1.

What is the InChIKey of N-[(1S)-1-cyclopentyl-2-[[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-2-oxoethyl]-N-methyl-8-(5-methyl-1,2-dihydrotriazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?

The InChIKey is BRKIGTHMEKEOOO-NXNHGHEXSA-N. The full InChI is InChI=1S/C62H86F3N13O8/c1-37-33-77(70-68-37)60(83)78-43-15-16-44(78)27-40(26-43)57(80)71(5)54(39-10-7-8-11-39)56(79)67-51-30-46-34-74(24-25-85-46)42-17-18-52-47(28-42)49(31-61(3,4)36-86-59(82)50-12-9-19-76(69-50)58(51)81)55(75(52)35-62(63,64)65)48-29-45(32-66-53(48)38(2)84-6)73-22-20-72(21-23-73)41-13-14-41/h17-18,28-29,32-33,38-41,43-44,46,50-51,54,68-70H,7-16,19-27,30-31,34-36H2,1-6H3,(H,67,79)/t38-,40?,43?,44?,46-,50-,51-,54-/m0/s1.

What are the key properties of N-[(1S)-1-cyclopentyl-2-[[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-2-oxoethyl]-N-methyl-8-(5-methyl-1,2-dihydrotriazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?

N-[(1S)-1-cyclopentyl-2-[[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-2-oxoethyl]-N-methyl-8-(5-methyl-1,2-dihydrotriazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 1198.45 g/mol, XLogP of 6.52, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclopentyl-2-[[(6S,8S,14S)-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),20,23(27),24-tetraen-8-yl]amino]-2-oxoethyl]-N-methyl-8-(5-methyl-1,2-dihydrotriazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 176947021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).