N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-(dimethylamino)pyridine-2-carboxamide

C35H38ClF5N6O6 — CID 137364911

IUPACN-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-(dimethylamino)pyridine-2-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(N(C)C)cn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C35H38ClF5N6O6/c1-19(2)27(29(48)35(40,41)33(52)43-18-34(37,38)39)45-32(51)28(21-9-12-24(53-5)13-10-21)46-31(50)26(16-20-7-6-8-22(36)15-20)44-30(49)25-14-11-23(17-42-25)47(3)4/h6-15,17,19,26-28H,16,18H2,1-5H3,(H,43,52)(H,44,49)(H,45,51)(H,46,50)/t26-,27-,28-/m0/s1
InChIKeyOIYHEBUHNXUYLH-KCHLEUMXSA-N
MW769.17 g/mol
LogP4.03
Rot. Bonds16

About N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-(dimethylamino)pyridine-2-carboxamide

N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-(dimethylamino)pyridine-2-carboxamide (PubChem CID 137364911) has the molecular formula C35H38ClF5N6O6 and a molecular weight of 769.17 g/mol. Its IUPAC name is N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-(dimethylamino)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-(dimethylamino)pyridine-2-carboxamide
PubChem CID137364911
Molecular FormulaC35H38ClF5N6O6
Molecular Weight769.17 g/mol
Exact Mass768.25
IUPAC NameN-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-(dimethylamino)pyridine-2-carboxamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(N(C)C)cn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIInChI=1S/C35H38ClF5N6O6/c1-19(2)27(29(48)35(40,41)33(52)43-18-34(37,38)39)45-32(51)28(21-9-12-24(53-5)13-10-21)46-31(50)26(16-20-7-6-8-22(36)15-20)44-30(49)25-14-11-23(17-42-25)47(3)4/h6-15,17,19,26-28H,16,18H2,1-5H3,(H,43,52)(H,44,49)(H,45,51)(H,46,50)/t26-,27-,28-/m0/s1
InChIKeyOIYHEBUHNXUYLH-KCHLEUMXSA-N
XLogP4.03
TPSA158.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.17
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-(dimethylamino)pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-(dimethylamino)pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-(dimethylamino)pyridine-2-carboxamide (CID 137364911) is N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-(dimethylamino)pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-(dimethylamino)pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-(dimethylamino)pyridine-2-carboxamide is COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(N(C)C)cn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1.
What is the InChIKey of N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-(dimethylamino)pyridine-2-carboxamide?
The InChIKey is OIYHEBUHNXUYLH-KCHLEUMXSA-N. The full InChI is InChI=1S/C35H38ClF5N6O6/c1-19(2)27(29(48)35(40,41)33(52)43-18-34(37,38)39)45-32(51)28(21-9-12-24(53-5)13-10-21)46-31(50)26(16-20-7-6-8-22(36)15-20)44-30(49)25-14-11-23(17-42-25)47(3)4/h6-15,17,19,26-28H,16,18H2,1-5H3,(H,43,52)(H,44,49)(H,45,51)(H,46,50)/t26-,27-,28-/m0/s1.
What are the key properties of N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-(dimethylamino)pyridine-2-carboxamide?
N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-(dimethylamino)pyridine-2-carboxamide has a molecular weight of 769.17 g/mol, XLogP of 4.03, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-(dimethylamino)pyridine-2-carboxamide is sourced from PubChem (CID 137364911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).