(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C30H44N10O9 — CID 10168869

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 10168869) has the molecular formula C30H44N10O9 and a molecular weight of 688.74 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 10168869
• Molecular Formula: C30H44N10O9
• Molecular Weight: 688.74 g/mol
• Exact Mass: 688.33
• IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: NCCCC[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C30H44N10O9/c31-10-2-1-3-20(37-26(44)19(32)12-17-14-35-15-36-17)27(45)39-22(13-25(34)43)29(47)38-21(8-9-24(33)42)28(46)40-23(30(48)49)11-16-4-6-18(41)7-5-16/h4-7,14-15,19-23,41H,1-3,8-13,31-32H2,(H2,33,42)(H2,34,43)(H,35,36)(H,37,44)(H,38,47)(H,39,45)(H,40,46)(H,48,49)/t19-,20-,21-,22-,23-/m0/s1
• InChIKey: BVJIYCHRGLPLRU-VUBDRERZSA-N
• XLogP: -3.48
• TPSA: 340.83 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.74
LogP ≤ 5	-3.48
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 10168869) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NCCCC[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is BVJIYCHRGLPLRU-VUBDRERZSA-N. The full InChI is InChI=1S/C30H44N10O9/c31-10-2-1-3-20(37-26(44)19(32)12-17-14-35-15-36-17)27(45)39-22(13-25(34)43)29(47)38-21(8-9-24(33)42)28(46)40-23(30(48)49)11-16-4-6-18(41)7-5-16/h4-7,14-15,19-23,41H,1-3,8-13,31-32H2,(H2,33,42)(H2,34,43)(H,35,36)(H,37,44)(H,38,47)(H,39,45)(H,40,46)(H,48,49)/t19-,20-,21-,22-,23-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 688.74 g/mol, XLogP of -3.48, 22 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 10168869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).