(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide

C28H32ClN3O2 — CID 57401142

IUPAC(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide
SMILESC[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H32ClN3O2/c1-18(20-10-12-23(13-11-20)22-8-6-5-7-9-22)25(32-27(34)28(3,4)30)26(33)31-19(2)21-14-16-24(29)17-15-21/h5-19,25H,30H2,1-4H3,(H,31,33)(H,32,34)/t18-,19-,25-/m0/s1
InChIKeyCIFSZHDTDTZTCK-MHPIHPPYSA-N
MW478.04 g/mol
LogP5.21
Rot. Bonds8

About (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide

(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide (PubChem CID 57401142) has the molecular formula C28H32ClN3O2 and a molecular weight of 478.04 g/mol. Its IUPAC name is (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide.

Molecular Properties

Compound Name(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide
PubChem CID57401142
Molecular FormulaC28H32ClN3O2
Molecular Weight478.04 g/mol
Exact Mass477.22
IUPAC Name(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide
SMILESC[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H32ClN3O2/c1-18(20-10-12-23(13-11-20)22-8-6-5-7-9-22)25(32-27(34)28(3,4)30)26(33)31-19(2)21-14-16-24(29)17-15-21/h5-19,25H,30H2,1-4H3,(H,31,33)(H,32,34)/t18-,19-,25-/m0/s1
InChIKeyCIFSZHDTDTZTCK-MHPIHPPYSA-N
XLogP5.21
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide?
The IUPAC name of (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide (CID 57401142) is (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide.
What is the SMILES notation for (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide?
The canonical SMILES for (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide is C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide?
The InChIKey is CIFSZHDTDTZTCK-MHPIHPPYSA-N. The full InChI is InChI=1S/C28H32ClN3O2/c1-18(20-10-12-23(13-11-20)22-8-6-5-7-9-22)25(32-27(34)28(3,4)30)26(33)31-19(2)21-14-16-24(29)17-15-21/h5-19,25H,30H2,1-4H3,(H,31,33)(H,32,34)/t18-,19-,25-/m0/s1.
What are the key properties of (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide?
(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide has a molecular weight of 478.04 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylphenyl)butanamide is sourced from PubChem (CID 57401142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).