(2S,4R)-N-[(2S)-1-[[(3R,6S,9S,12S)-6-[(5-chloro-2-pyridin-3-ylphenyl)methyl]-3,7-dimethyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-methylamino]-1-oxobutan-2-yl]-4-fluoro-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C45H59ClF4N8O7 — CID 171746279

IUPAC(2S,4R)-N-[(2S)-1-[[(3R,6S,9S,12S)-6-[(5-chloro-2-pyridin-3-ylphenyl)methyl]-3,7-dimethyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-methylamino]-1-oxobutan-2-yl]-4-fluoro-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)C1(C(F)(F)F)CC1)C(=O)N(C)[C@H]1CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2cc(Cl)ccc2-c2cccnc2)N(C)C(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C45H59ClF4N8O7/c1-7-32(54-40(62)36-22-30(47)24-58(36)43(65)44(15-16-44)45(48,49)50)41(63)56(5)34-12-8-9-18-52-37(59)26(4)53-39(61)35(57(6)42(64)33(19-25(2)3)55-38(34)60)21-28-20-29(46)13-14-31(28)27-11-10-17-51-23-27/h10-11,13-14,17,20,23,25-26,30,32-36H,7-9,12,15-16,18-19,21-22,24H2,1-6H3,(H,52,59)(H,53,61)(H,54,62)(H,55,60)/t26-,30-,32+,33+,34+,35+,36+/m1/s1
InChIKeyQMUZYGHDZNOTEZ-KHXLNWEASA-N
MW935.46 g/mol
LogP4.11
Rot. Bonds11

About (2S,4R)-N-[(2S)-1-[[(3R,6S,9S,12S)-6-[(5-chloro-2-pyridin-3-ylphenyl)methyl]-3,7-dimethyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-methylamino]-1-oxobutan-2-yl]-4-fluoro-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-1-[[(3R,6S,9S,12S)-6-[(5-chloro-2-pyridin-3-ylphenyl)methyl]-3,7-dimethyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-methylamino]-1-oxobutan-2-yl]-4-fluoro-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 171746279) has the molecular formula C45H59ClF4N8O7 and a molecular weight of 935.46 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-1-[[(3R,6S,9S,12S)-6-[(5-chloro-2-pyridin-3-ylphenyl)methyl]-3,7-dimethyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-methylamino]-1-oxobutan-2-yl]-4-fluoro-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2S)-1-[[(3R,6S,9S,12S)-6-[(5-chloro-2-pyridin-3-ylphenyl)methyl]-3,7-dimethyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-methylamino]-1-oxobutan-2-yl]-4-fluoro-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID171746279
Molecular FormulaC45H59ClF4N8O7
Molecular Weight935.46 g/mol
Exact Mass934.41
IUPAC Name(2S,4R)-N-[(2S)-1-[[(3R,6S,9S,12S)-6-[(5-chloro-2-pyridin-3-ylphenyl)methyl]-3,7-dimethyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-methylamino]-1-oxobutan-2-yl]-4-fluoro-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)C1(C(F)(F)F)CC1)C(=O)N(C)[C@H]1CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2cc(Cl)ccc2-c2cccnc2)N(C)C(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C45H59ClF4N8O7/c1-7-32(54-40(62)36-22-30(47)24-58(36)43(65)44(15-16-44)45(48,49)50)41(63)56(5)34-12-8-9-18-52-37(59)26(4)53-39(61)35(57(6)42(64)33(19-25(2)3)55-38(34)60)21-28-20-29(46)13-14-31(28)27-11-10-17-51-23-27/h10-11,13-14,17,20,23,25-26,30,32-36H,7-9,12,15-16,18-19,21-22,24H2,1-6H3,(H,52,59)(H,53,61)(H,54,62)(H,55,60)/t26-,30-,32+,33+,34+,35+,36+/m1/s1
InChIKeyQMUZYGHDZNOTEZ-KHXLNWEASA-N
XLogP4.11
TPSA190.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500935.46
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-N-[(2S)-1-[[(3R,6S,9S,12S)-6-[(5-chloro-2-pyridin-3-ylphenyl)methyl]-3,7-dimethyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-methylamino]-1-oxobutan-2-yl]-4-fluoro-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-1-[[(3R,6S,9S,12S)-6-[(5-chloro-2-pyridin-3-ylphenyl)methyl]-3,7-dimethyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-methylamino]-1-oxobutan-2-yl]-4-fluoro-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2S)-1-[[(3R,6S,9S,12S)-6-[(5-chloro-2-pyridin-3-ylphenyl)methyl]-3,7-dimethyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-methylamino]-1-oxobutan-2-yl]-4-fluoro-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 171746279) is (2S,4R)-N-[(2S)-1-[[(3R,6S,9S,12S)-6-[(5-chloro-2-pyridin-3-ylphenyl)methyl]-3,7-dimethyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-methylamino]-1-oxobutan-2-yl]-4-fluoro-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2S)-1-[[(3R,6S,9S,12S)-6-[(5-chloro-2-pyridin-3-ylphenyl)methyl]-3,7-dimethyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-methylamino]-1-oxobutan-2-yl]-4-fluoro-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2S)-1-[[(3R,6S,9S,12S)-6-[(5-chloro-2-pyridin-3-ylphenyl)methyl]-3,7-dimethyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-methylamino]-1-oxobutan-2-yl]-4-fluoro-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is CC[C@H](NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)C1(C(F)(F)F)CC1)C(=O)N(C)[C@H]1CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2cc(Cl)ccc2-c2cccnc2)N(C)C(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (2S,4R)-N-[(2S)-1-[[(3R,6S,9S,12S)-6-[(5-chloro-2-pyridin-3-ylphenyl)methyl]-3,7-dimethyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-methylamino]-1-oxobutan-2-yl]-4-fluoro-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is QMUZYGHDZNOTEZ-KHXLNWEASA-N. The full InChI is InChI=1S/C45H59ClF4N8O7/c1-7-32(54-40(62)36-22-30(47)24-58(36)43(65)44(15-16-44)45(48,49)50)41(63)56(5)34-12-8-9-18-52-37(59)26(4)53-39(61)35(57(6)42(64)33(19-25(2)3)55-38(34)60)21-28-20-29(46)13-14-31(28)27-11-10-17-51-23-27/h10-11,13-14,17,20,23,25-26,30,32-36H,7-9,12,15-16,18-19,21-22,24H2,1-6H3,(H,52,59)(H,53,61)(H,54,62)(H,55,60)/t26-,30-,32+,33+,34+,35+,36+/m1/s1.
What are the key properties of (2S,4R)-N-[(2S)-1-[[(3R,6S,9S,12S)-6-[(5-chloro-2-pyridin-3-ylphenyl)methyl]-3,7-dimethyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-methylamino]-1-oxobutan-2-yl]-4-fluoro-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(2S)-1-[[(3R,6S,9S,12S)-6-[(5-chloro-2-pyridin-3-ylphenyl)methyl]-3,7-dimethyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-methylamino]-1-oxobutan-2-yl]-4-fluoro-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 935.46 g/mol, XLogP of 4.11, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2S)-1-[[(3R,6S,9S,12S)-6-[(5-chloro-2-pyridin-3-ylphenyl)methyl]-3,7-dimethyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-methylamino]-1-oxobutan-2-yl]-4-fluoro-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171746279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).