(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide

C23H29ClN2O2 — CID 100688197

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1
InChIInChI=1S/C23H29ClN2O2/c1-4-17(3)25-23(28)21(5-2)26(16-19-13-9-10-14-20(19)24)22(27)15-18-11-7-6-8-12-18/h6-14,17,21H,4-5,15-16H2,1-3H3,(H,25,28)/t17-,21-/m0/s1
InChIKeyROUKFTCIVAPMNV-UWJYYQICSA-N
MW400.95 g/mol
LogP4.60
Rot. Bonds9

About (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide (PubChem CID 100688197) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
PubChem CID100688197
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1
InChIInChI=1S/C23H29ClN2O2/c1-4-17(3)25-23(28)21(5-2)26(16-19-13-9-10-14-20(19)24)22(27)15-18-11-7-6-8-12-18/h6-14,17,21H,4-5,15-16H2,1-3H3,(H,25,28)/t17-,21-/m0/s1
InChIKeyROUKFTCIVAPMNV-UWJYYQICSA-N
XLogP4.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butan-2-yl-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133220811
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100693779
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100697908
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide
CID 100697883
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100735474
2-[benzyl-(2-phenylacetyl)amino]-N-butan-2-ylbutanamide
CID 132701684
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100647914
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100647928
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100698696
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100708164
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 100688735
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100698102

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide (CID 100688197) is (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide?
The InChIKey is ROUKFTCIVAPMNV-UWJYYQICSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-4-17(3)25-23(28)21(5-2)26(16-19-13-9-10-14-20(19)24)22(27)15-18-11-7-6-8-12-18/h6-14,17,21H,4-5,15-16H2,1-3H3,(H,25,28)/t17-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide has a molecular weight of 400.95 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide is sourced from PubChem (CID 100688197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).