(2S)-N-[(2S)-1-anilino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanamide

C30H34N4O6 — CID 46878809

IUPAC(2S)-N-[(2S)-1-anilino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)Nc1ccccc1
InChIInChI=1S/C30H34N4O6/c35-19-25(32-27(37)17-16-21-10-4-1-5-11-21)30(40)33-24(18-22-12-6-2-7-13-22)28(38)34-26(20-36)29(39)31-23-14-8-3-9-15-23/h1-15,24-26,35-36H,16-20H2,(H,31,39)(H,32,37)(H,33,40)(H,34,38)/t24-,25-,26-/m0/s1
InChIKeyLRTBFVMQLWEKCC-GSDHBNRESA-N
MW546.62 g/mol
LogP0.94
Rot. Bonds14

About (2S)-N-[(2S)-1-anilino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanamide

(2S)-N-[(2S)-1-anilino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanamide (PubChem CID 46878809) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-anilino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-anilino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanamide
PubChem CID46878809
Molecular FormulaC30H34N4O6
Molecular Weight546.62 g/mol
Exact Mass546.25
IUPAC Name(2S)-N-[(2S)-1-anilino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)Nc1ccccc1
InChIInChI=1S/C30H34N4O6/c35-19-25(32-27(37)17-16-21-10-4-1-5-11-21)30(40)33-24(18-22-12-6-2-7-13-22)28(38)34-26(20-36)29(39)31-23-14-8-3-9-15-23/h1-15,24-26,35-36H,16-20H2,(H,31,39)(H,32,37)(H,33,40)(H,34,38)/t24-,25-,26-/m0/s1
InChIKeyLRTBFVMQLWEKCC-GSDHBNRESA-N
XLogP0.94
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 50.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-anilino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(2S)-1-anilino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanamide (CID 46878809) is (2S)-N-[(2S)-1-anilino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-anilino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-1-anilino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanamide is O=C(CCc1ccccc1)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-1-anilino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanamide?
The InChIKey is LRTBFVMQLWEKCC-GSDHBNRESA-N. The full InChI is InChI=1S/C30H34N4O6/c35-19-25(32-27(37)17-16-21-10-4-1-5-11-21)30(40)33-24(18-22-12-6-2-7-13-22)28(38)34-26(20-36)29(39)31-23-14-8-3-9-15-23/h1-15,24-26,35-36H,16-20H2,(H,31,39)(H,32,37)(H,33,40)(H,34,38)/t24-,25-,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-anilino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanamide?
(2S)-N-[(2S)-1-anilino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 546.62 g/mol, XLogP of 0.94, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-anilino-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-3-hydroxy-2-(3-phenylpropanoylamino)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 46878809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).