2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid

C24H35N7O10 — CID 175832027

About 2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid

2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (PubChem CID 175832027) has the molecular formula C24H35N7O10 and a molecular weight of 581.58 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
• PubChem CID: 175832027
• Molecular Formula: C24H35N7O10
• Molecular Weight: 581.58 g/mol
• Exact Mass: 581.24
• IUPAC Name: 2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(N)=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C24H35N7O10/c1-11(32)20(24(41)28-10-19(36)37)31-23(40)16(9-18(27)35)30-22(39)15(8-12-2-4-13(33)5-3-12)29-21(38)14(25)6-7-17(26)34/h2-5,11,14-16,20,32-33H,6-10,25H2,1H3,(H2,26,34)(H2,27,35)(H,28,41)(H,29,38)(H,30,39)(H,31,40)(H,36,37)/t11-,14+,15+,16+,20+/m1/s1
• InChIKey: QHBAXLDFEJDCAK-MQHVKRHISA-N
• XLogP: -4.56
• TPSA: 306.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.58
LogP ≤ 5	-4.56
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid (CID 175832027) is 2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

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

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

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

The InChIKey is QHBAXLDFEJDCAK-MQHVKRHISA-N. The full InChI is InChI=1S/C24H35N7O10/c1-11(32)20(24(41)28-10-19(36)37)31-23(40)16(9-18(27)35)30-22(39)15(8-12-2-4-13(33)5-3-12)29-21(38)14(25)6-7-17(26)34/h2-5,11,14-16,20,32-33H,6-10,25H2,1H3,(H2,26,34)(H2,27,35)(H,28,41)(H,29,38)(H,30,39)(H,31,40)(H,36,37)/t11-,14+,15+,16+,20+/m1/s1.

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

2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid has a molecular weight of 581.58 g/mol, XLogP of -4.56, 17 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid is sourced from PubChem (CID 175832027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).