(4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

C31H40N6O12 — CID 175755537

About (4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 175755537) has the molecular formula C31H40N6O12 and a molecular weight of 688.69 g/mol. Its IUPAC name is (4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 175755537
• Molecular Formula: C31H40N6O12
• Molecular Weight: 688.69 g/mol
• Exact Mass: 688.27
• IUPAC Name: (4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C31H40N6O12/c1-15(38)26(37-29(46)22(12-16-2-6-18(39)7-3-16)35-27(44)20(32)14-24(33)41)30(47)34-21(10-11-25(42)43)28(45)36-23(31(48)49)13-17-4-8-19(40)9-5-17/h2-9,15,20-23,26,38-40H,10-14,32H2,1H3,(H2,33,41)(H,34,47)(H,35,44)(H,36,45)(H,37,46)(H,42,43)(H,48,49)/t15-,20+,21+,22+,23+,26+/m1/s1
• InChIKey: HAZFVQGWLVWEMO-HCRNZNEWSA-N
• XLogP: -2.64
• TPSA: 320.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.69
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (CID 175755537) is (4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is HAZFVQGWLVWEMO-HCRNZNEWSA-N. The full InChI is InChI=1S/C31H40N6O12/c1-15(38)26(37-29(46)22(12-16-2-6-18(39)7-3-16)35-27(44)20(32)14-24(33)41)30(47)34-21(10-11-25(42)43)28(45)36-23(31(48)49)13-17-4-8-19(40)9-5-17/h2-9,15,20-23,26,38-40H,10-14,32H2,1H3,(H2,33,41)(H,34,47)(H,35,44)(H,36,45)(H,37,46)(H,42,43)(H,48,49)/t15-,20+,21+,22+,23+,26+/m1/s1.

What are the key properties of (4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 688.69 g/mol, XLogP of -2.64, 19 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175755537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).