3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(3S)-3-amino-5-carboxypent-1-en-2-yl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid

C37H45N5O9 — CID 89411784

About 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(3S)-3-amino-5-carboxypent-1-en-2-yl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid

3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(3S)-3-amino-5-carboxypent-1-en-2-yl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid (PubChem CID 89411784) has the molecular formula C37H45N5O9 and a molecular weight of 703.79 g/mol. Its IUPAC name is 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(3S)-3-amino-5-carboxypent-1-en-2-yl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(3S)-3-amino-5-carboxypent-1-en-2-yl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid
• PubChem CID: 89411784
• Molecular Formula: C37H45N5O9
• Molecular Weight: 703.79 g/mol
• Exact Mass: 703.32
• IUPAC Name: 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(3S)-3-amino-5-carboxypent-1-en-2-yl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid
• SMILES: C=C(N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)O)c1)C(C)C)[C@@H](N)CCC(=O)O
• InChI: InChI=1S/C37H45N5O9/c1-21(2)32(39-22(3)28(38)16-17-31(44)45)35(48)42-30(19-24-12-14-27(43)15-13-24)34(47)41-29(18-23-8-5-4-6-9-23)33(46)36(49)40-26-11-7-10-25(20-26)37(50)51/h4-15,20-21,28-30,32-33,39,43,46H,3,16-19,38H2,1-2H3,(H,40,49)(H,41,47)(H,42,48)(H,44,45)(H,50,51)/t28-,29-,30-,32-,33+/m0/s1
• InChIKey: ITQVKFRGVCEUFQ-ZZEHLIAYSA-N
• XLogP: 2.16
• TPSA: 240.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.79
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(3S)-3-amino-5-carboxypent-1-en-2-yl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid?

The IUPAC name of 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(3S)-3-amino-5-carboxypent-1-en-2-yl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid (CID 89411784) is 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(3S)-3-amino-5-carboxypent-1-en-2-yl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid.

What is the SMILES notation for 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(3S)-3-amino-5-carboxypent-1-en-2-yl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid?

The canonical SMILES for 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(3S)-3-amino-5-carboxypent-1-en-2-yl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid is C=C(N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)O)c1)C(C)C)[C@@H](N)CCC(=O)O.

What is the InChIKey of 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(3S)-3-amino-5-carboxypent-1-en-2-yl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid?

The InChIKey is ITQVKFRGVCEUFQ-ZZEHLIAYSA-N. The full InChI is InChI=1S/C37H45N5O9/c1-21(2)32(39-22(3)28(38)16-17-31(44)45)35(48)42-30(19-24-12-14-27(43)15-13-24)34(47)41-29(18-23-8-5-4-6-9-23)33(46)36(49)40-26-11-7-10-25(20-26)37(50)51/h4-15,20-21,28-30,32-33,39,43,46H,3,16-19,38H2,1-2H3,(H,40,49)(H,41,47)(H,42,48)(H,44,45)(H,50,51)/t28-,29-,30-,32-,33+/m0/s1.

What are the key properties of 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(3S)-3-amino-5-carboxypent-1-en-2-yl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid?

3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(3S)-3-amino-5-carboxypent-1-en-2-yl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid has a molecular weight of 703.79 g/mol, XLogP of 2.16, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(3S)-3-amino-5-carboxypent-1-en-2-yl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid is sourced from PubChem (CID 89411784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).