N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]amino]propan-2-yl]pyridine-2-carboxamide

C30H29Cl2F3N4O4 — CID 137365848

IUPACN-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]amino]propan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1ccccn1)C(=O)C(F)(F)F
InChIInChI=1S/C30H29Cl2F3N4O4/c1-17(2)25(26(40)30(33,34)35)39-29(43)23(15-18-8-4-3-5-9-18)38-28(42)24(16-19-11-12-20(31)21(32)14-19)37-27(41)22-10-6-7-13-36-22/h3-14,17,23-25H,15-16H2,1-2H3,(H,37,41)(H,38,42)(H,39,43)/t23-,24-,25-/m0/s1
InChIKeyZGBXZMQIZALXLS-SDHOMARFSA-N
MW637.49 g/mol
LogP4.73
Rot. Bonds12

About N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]amino]propan-2-yl]pyridine-2-carboxamide

N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]amino]propan-2-yl]pyridine-2-carboxamide (PubChem CID 137365848) has the molecular formula C30H29Cl2F3N4O4 and a molecular weight of 637.49 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]amino]propan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]amino]propan-2-yl]pyridine-2-carboxamide
PubChem CID137365848
Molecular FormulaC30H29Cl2F3N4O4
Molecular Weight637.49 g/mol
Exact Mass636.15
IUPAC NameN-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]amino]propan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1ccccn1)C(=O)C(F)(F)F
InChIInChI=1S/C30H29Cl2F3N4O4/c1-17(2)25(26(40)30(33,34)35)39-29(43)23(15-18-8-4-3-5-9-18)38-28(42)24(16-19-11-12-20(31)21(32)14-19)37-27(41)22-10-6-7-13-36-22/h3-14,17,23-25H,15-16H2,1-2H3,(H,37,41)(H,38,42)(H,39,43)/t23-,24-,25-/m0/s1
InChIKeyZGBXZMQIZALXLS-SDHOMARFSA-N
XLogP4.73
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.49
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]amino]propan-2-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]amino]propan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]amino]propan-2-yl]pyridine-2-carboxamide (CID 137365848) is N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]amino]propan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]amino]propan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]amino]propan-2-yl]pyridine-2-carboxamide is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1ccccn1)C(=O)C(F)(F)F.
What is the InChIKey of N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]amino]propan-2-yl]pyridine-2-carboxamide?
The InChIKey is ZGBXZMQIZALXLS-SDHOMARFSA-N. The full InChI is InChI=1S/C30H29Cl2F3N4O4/c1-17(2)25(26(40)30(33,34)35)39-29(43)23(15-18-8-4-3-5-9-18)38-28(42)24(16-19-11-12-20(31)21(32)14-19)37-27(41)22-10-6-7-13-36-22/h3-14,17,23-25H,15-16H2,1-2H3,(H,37,41)(H,38,42)(H,39,43)/t23-,24-,25-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]amino]propan-2-yl]pyridine-2-carboxamide?
N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]amino]propan-2-yl]pyridine-2-carboxamide has a molecular weight of 637.49 g/mol, XLogP of 4.73, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]propan-2-yl]amino]propan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 137365848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).