2-[benzyl-[(2S)-2-[[(2R)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]amino]-3-[4-[2-oxo-2-[[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]ethoxy]phenyl]propanoyl]amino]acetic acid;1-methyl-4-phenylbenzene

C53H57N5O8S — CID 143947295

About 2-[benzyl-[(2S)-2-[[(2R)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]amino]-3-[4-[2-oxo-2-[[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]ethoxy]phenyl]propanoyl]amino]acetic acid;1-methyl-4-phenylbenzene

2-[benzyl-[(2S)-2-[[(2R)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]amino]-3-[4-[2-oxo-2-[[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]ethoxy]phenyl]propanoyl]amino]acetic acid;1-methyl-4-phenylbenzene (PubChem CID 143947295) has the molecular formula C53H57N5O8S and a molecular weight of 924.13 g/mol. Its IUPAC name is 2-[benzyl-[(2S)-2-[[(2R)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]amino]-3-[4-[2-oxo-2-[[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]ethoxy]phenyl]propanoyl]amino]acetic acid;1-methyl-4-phenylbenzene.

Molecular Properties

• Compound Name: 2-[benzyl-[(2S)-2-[[(2R)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]amino]-3-[4-[2-oxo-2-[[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]ethoxy]phenyl]propanoyl]amino]acetic acid;1-methyl-4-phenylbenzene
• PubChem CID: 143947295
• Molecular Formula: C53H57N5O8S
• Molecular Weight: 924.13 g/mol
• Exact Mass: 923.39
• IUPAC Name: 2-[benzyl-[(2S)-2-[[(2R)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]amino]-3-[4-[2-oxo-2-[[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]ethoxy]phenyl]propanoyl]amino]acetic acid;1-methyl-4-phenylbenzene
• SMILES: CNCC(=O)N[C@H](CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCC(=O)N[C@@H](C=O)Cc2cccs2)cc1)C(=O)N(CC(=O)O)Cc1ccccc1.Cc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C40H45N5O8S.C13H12/c1-41-23-36(47)43-34(19-16-28-9-4-2-5-10-28)39(51)44-35(40(52)45(25-38(49)50)24-30-11-6-3-7-12-30)21-29-14-17-32(18-15-29)53-27-37(48)42-31(26-46)22-33-13-8-20-54-33;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-15,17-18,20,26,31,34-35,41H,16,19,21-25,27H2,1H3,(H,42,48)(H,43,47)(H,44,51)(H,49,50);2-10H,1H3/t31-,34-,35+;/m1./s1
• InChIKey: CNQFNRSZPIYXMA-SOFABKCOSA-N
• XLogP: 6.19
• TPSA: 183.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.13
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(2S)-2-[[(2R)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]amino]-3-[4-[2-oxo-2-[[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]ethoxy]phenyl]propanoyl]amino]acetic acid;1-methyl-4-phenylbenzene?

The IUPAC name of 2-[benzyl-[(2S)-2-[[(2R)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]amino]-3-[4-[2-oxo-2-[[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]ethoxy]phenyl]propanoyl]amino]acetic acid;1-methyl-4-phenylbenzene (CID 143947295) is 2-[benzyl-[(2S)-2-[[(2R)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]amino]-3-[4-[2-oxo-2-[[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]ethoxy]phenyl]propanoyl]amino]acetic acid;1-methyl-4-phenylbenzene.

What is the SMILES notation for 2-[benzyl-[(2S)-2-[[(2R)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]amino]-3-[4-[2-oxo-2-[[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]ethoxy]phenyl]propanoyl]amino]acetic acid;1-methyl-4-phenylbenzene?

The canonical SMILES for 2-[benzyl-[(2S)-2-[[(2R)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]amino]-3-[4-[2-oxo-2-[[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]ethoxy]phenyl]propanoyl]amino]acetic acid;1-methyl-4-phenylbenzene is CNCC(=O)N[C@H](CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCC(=O)N[C@@H](C=O)Cc2cccs2)cc1)C(=O)N(CC(=O)O)Cc1ccccc1.Cc1ccc(-c2ccccc2)cc1.

What is the InChIKey of 2-[benzyl-[(2S)-2-[[(2R)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]amino]-3-[4-[2-oxo-2-[[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]ethoxy]phenyl]propanoyl]amino]acetic acid;1-methyl-4-phenylbenzene?

The InChIKey is CNQFNRSZPIYXMA-SOFABKCOSA-N. The full InChI is InChI=1S/C40H45N5O8S.C13H12/c1-41-23-36(47)43-34(19-16-28-9-4-2-5-10-28)39(51)44-35(40(52)45(25-38(49)50)24-30-11-6-3-7-12-30)21-29-14-17-32(18-15-29)53-27-37(48)42-31(26-46)22-33-13-8-20-54-33;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-15,17-18,20,26,31,34-35,41H,16,19,21-25,27H2,1H3,(H,42,48)(H,43,47)(H,44,51)(H,49,50);2-10H,1H3/t31-,34-,35+;/m1./s1.

What are the key properties of 2-[benzyl-[(2S)-2-[[(2R)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]amino]-3-[4-[2-oxo-2-[[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]ethoxy]phenyl]propanoyl]amino]acetic acid;1-methyl-4-phenylbenzene?

2-[benzyl-[(2S)-2-[[(2R)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]amino]-3-[4-[2-oxo-2-[[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]ethoxy]phenyl]propanoyl]amino]acetic acid;1-methyl-4-phenylbenzene has a molecular weight of 924.13 g/mol, XLogP of 6.19, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[(2S)-2-[[(2R)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]amino]-3-[4-[2-oxo-2-[[(2R)-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]ethoxy]phenyl]propanoyl]amino]acetic acid;1-methyl-4-phenylbenzene is sourced from PubChem (CID 143947295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).