(2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

C23H29ClN2O2S — CID 100550490

IUPAC(2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1
InChIInChI=1S/C23H29ClN2O2S/c1-4-17(2)25-23(28)18(3)26(14-20-12-8-9-13-21(20)24)22(27)16-29-15-19-10-6-5-7-11-19/h5-13,17-18H,4,14-16H2,1-3H3,(H,25,28)/t17-,18+/m0/s1
InChIKeyRDRKFHNMFYOBAQ-ZWKOTPCHSA-N
MW433.02 g/mol
LogP4.91
Rot. Bonds10

About (2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 100550490) has the molecular formula C23H29ClN2O2S and a molecular weight of 433.02 g/mol. Its IUPAC name is (2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
PubChem CID100550490
Molecular FormulaC23H29ClN2O2S
Molecular Weight433.02 g/mol
Exact Mass432.16
IUPAC Name(2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1
InChIInChI=1S/C23H29ClN2O2S/c1-4-17(2)25-23(28)18(3)26(14-20-12-8-9-13-21(20)24)22(27)16-29-15-19-10-6-5-7-11-19/h5-13,17-18H,4,14-16H2,1-3H3,(H,25,28)/t17-,18+/m0/s1
InChIKeyRDRKFHNMFYOBAQ-ZWKOTPCHSA-N
XLogP4.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100556593
(2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100576177
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100557824
2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132712284
(2S)-2-[(2-benzylsulfanylacetyl)-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100584320
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100576405
(2S)-2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100523020
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide
CID 132721655
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100688640
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100576344
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100670350
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100688450

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The IUPAC name of (2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 100550490) is (2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The canonical SMILES for (2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccccc1.
What is the InChIKey of (2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The InChIKey is RDRKFHNMFYOBAQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H29ClN2O2S/c1-4-17(2)25-23(28)18(3)26(14-20-12-8-9-13-21(20)24)22(27)16-29-15-19-10-6-5-7-11-19/h5-13,17-18H,4,14-16H2,1-3H3,(H,25,28)/t17-,18+/m0/s1.
What are the key properties of (2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
(2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 433.02 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 100550490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).