(4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C21H33N7O9 — CID 175832255

About (4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 175832255) has the molecular formula C21H33N7O9 and a molecular weight of 527.54 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 175832255
• Molecular Formula: C21H33N7O9
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.23
• IUPAC Name: (4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C21H33N7O9/c1-10(29)16(19(35)36)27-14(30)8-24-18(34)13(4-5-15(31)32)26-20(37)21(2,3)28-17(33)12(22)6-11-7-23-9-25-11/h7,9-10,12-13,16,29H,4-6,8,22H2,1-3H3,(H,23,25)(H,24,34)(H,26,37)(H,27,30)(H,28,33)(H,31,32)(H,35,36)/t10-,12+,13+,16+/m1/s1
• InChIKey: YGULJVNFIDAIFL-LESCFKLSSA-N
• XLogP: -3.41
• TPSA: 265.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 175832255) is (4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is YGULJVNFIDAIFL-LESCFKLSSA-N. The full InChI is InChI=1S/C21H33N7O9/c1-10(29)16(19(35)36)27-14(30)8-24-18(34)13(4-5-15(31)32)26-20(37)21(2,3)28-17(33)12(22)6-11-7-23-9-25-11/h7,9-10,12-13,16,29H,4-6,8,22H2,1-3H3,(H,23,25)(H,24,34)(H,26,37)(H,27,30)(H,28,33)(H,31,32)(H,35,36)/t10-,12+,13+,16+/m1/s1.

What are the key properties of (4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

(4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 527.54 g/mol, XLogP of -3.41, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175832255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).