4-acetamido-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C27H28ClN3O3 — CID 53494970

IUPAC4-acetamido-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCl)Cc2ccccc2)cc1
InChIInChI=1S/C27H28ClN3O3/c1-19(32)29-23-14-12-22(13-15-23)26(33)31-25(17-21-10-6-3-7-11-21)27(34)30-24(18-28)16-20-8-4-2-5-9-20/h2-15,24-25H,16-18H2,1H3,(H,29,32)(H,30,34)(H,31,33)/t24-,25-/m0/s1
InChIKeyJYKUNFFLRLTEGP-DQEYMECFSA-N
MW477.99 g/mol
LogP3.95
Rot. Bonds10

About 4-acetamido-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

4-acetamido-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 53494970) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is 4-acetamido-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID53494970
Molecular FormulaC27H28ClN3O3
Molecular Weight477.99 g/mol
Exact Mass477.18
IUPAC Name4-acetamido-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCl)Cc2ccccc2)cc1
InChIInChI=1S/C27H28ClN3O3/c1-19(32)29-23-14-12-22(13-15-23)26(33)31-25(17-21-10-6-3-7-11-21)27(34)30-24(18-28)16-20-8-4-2-5-9-20/h2-15,24-25H,16-18H2,1H3,(H,29,32)(H,30,34)(H,31,33)/t24-,25-/m0/s1
InChIKeyJYKUNFFLRLTEGP-DQEYMECFSA-N
XLogP3.95
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 4-acetamido-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 53494970) is 4-acetamido-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 4-acetamido-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 4-acetamido-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is CC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCl)Cc2ccccc2)cc1.
What is the InChIKey of 4-acetamido-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is JYKUNFFLRLTEGP-DQEYMECFSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-19(32)29-23-14-12-22(13-15-23)26(33)31-25(17-21-10-6-3-7-11-21)27(34)30-24(18-28)16-20-8-4-2-5-9-20/h2-15,24-25H,16-18H2,1H3,(H,29,32)(H,30,34)(H,31,33)/t24-,25-/m0/s1.
What are the key properties of 4-acetamido-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
4-acetamido-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 477.99 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 53494970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).