(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide

C30H36N4O4S — CID 71407994

About (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide

(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide (PubChem CID 71407994) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
• PubChem CID: 71407994
• Molecular Formula: C30H36N4O4S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.25
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide
• SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(N)=O
• InChI: InChI=1S/C30H36N4O4S/c1-39-17-16-26(28(32)35)33-30(37)27(19-21-8-4-2-5-9-21)34-29(36)25(31)18-22-12-14-24(15-13-22)38-20-23-10-6-3-7-11-23/h2-15,25-27H,16-20,31H2,1H3,(H2,32,35)(H,33,37)(H,34,36)/t25-,26+,27+/m1/s1
• InChIKey: IRMNZWBCMXEAAS-PVHODMMVSA-N
• XLogP: 2.59
• TPSA: 136.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide (CID 71407994) is (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide is CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide?

The InChIKey is IRMNZWBCMXEAAS-PVHODMMVSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-39-17-16-26(28(32)35)33-30(37)27(19-21-8-4-2-5-9-21)34-29(36)25(31)18-22-12-14-24(15-13-22)38-20-23-10-6-3-7-11-23/h2-15,25-27H,16-20,31H2,1H3,(H2,32,35)(H,33,37)(H,34,36)/t25-,26+,27+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide?

(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide has a molecular weight of 548.71 g/mol, XLogP of 2.59, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 71407994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).