(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

C29H39N7O8 — CID 10603817

About (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 10603817) has the molecular formula C29H39N7O8 and a molecular weight of 613.67 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 10603817
• Molecular Formula: C29H39N7O8
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.29
• IUPAC Name: (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: NC(=O)C[C@H](N)C(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C29H39N7O8/c30-20(13-18-8-10-19(37)11-9-18)27(41)36-22(7-4-12-33-26(40)21(31)15-24(32)38)28(42)34-16-25(39)35-23(29(43)44)14-17-5-2-1-3-6-17/h1-3,5-6,8-11,20-23,37H,4,7,12-16,30-31H2,(H2,32,38)(H,33,40)(H,34,42)(H,35,39)(H,36,41)(H,43,44)/t20-,21-,22+,23-/m0/s1
• InChIKey: ZBCMQIQFPZRWQQ-GPJHCHHRSA-N
• XLogP: -2.23
• TPSA: 269.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 10603817) is (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is NC(=O)C[C@H](N)C(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is ZBCMQIQFPZRWQQ-GPJHCHHRSA-N. The full InChI is InChI=1S/C29H39N7O8/c30-20(13-18-8-10-19(37)11-9-18)27(41)36-22(7-4-12-33-26(40)21(31)15-24(32)38)28(42)34-16-25(39)35-23(29(43)44)14-17-5-2-1-3-6-17/h1-3,5-6,8-11,20-23,37H,4,7,12-16,30-31H2,(H2,32,38)(H,33,40)(H,34,42)(H,35,39)(H,36,41)(H,43,44)/t20-,21-,22+,23-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 613.67 g/mol, XLogP of -2.23, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10603817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).