(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid

C26H35N7O11 — CID 175787186

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 175787186) has the molecular formula C26H35N7O11 and a molecular weight of 621.60 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 175787186
• Molecular Formula: C26H35N7O11
• Molecular Weight: 621.60 g/mol
• Exact Mass: 621.24
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C26H35N7O11/c1-12(35)21(27)25(42)31-16(6-13-2-4-15(36)5-3-13)22(39)33-19(10-34)24(41)30-17(8-20(37)38)23(40)32-18(26(43)44)7-14-9-28-11-29-14/h2-5,9,11-12,16-19,21,34-36H,6-8,10,27H2,1H3,(H,28,29)(H,30,41)(H,31,42)(H,32,40)(H,33,39)(H,37,38)(H,43,44)/t12-,16+,17+,18+,19+,21+/m1/s1
• InChIKey: ASCIGUPWVGQZDM-UXBBNJDISA-N
• XLogP: -3.90
• TPSA: 306.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.60
LogP ≤ 5	-3.90
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid (CID 175787186) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid is C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid?

The InChIKey is ASCIGUPWVGQZDM-UXBBNJDISA-N. The full InChI is InChI=1S/C26H35N7O11/c1-12(35)21(27)25(42)31-16(6-13-2-4-15(36)5-3-13)22(39)33-19(10-34)24(41)30-17(8-20(37)38)23(40)32-18(26(43)44)7-14-9-28-11-29-14/h2-5,9,11-12,16-19,21,34-36H,6-8,10,27H2,1H3,(H,28,29)(H,30,41)(H,31,42)(H,32,40)(H,33,39)(H,37,38)(H,43,44)/t12-,16+,17+,18+,19+,21+/m1/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 621.60 g/mol, XLogP of -3.90, 17 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175787186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).