(4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C28H42N10O9 — CID 11578344

About (4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11578344) has the molecular formula C28H42N10O9 and a molecular weight of 662.71 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 11578344
• Molecular Formula: C28H42N10O9
• Molecular Weight: 662.71 g/mol
• Exact Mass: 662.31
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C28H42N10O9/c1-14(2)6-19(25(43)32-11-22(39)35-21(28(46)47)8-17-10-31-13-34-17)38-26(44)18(4-5-23(40)41)36-27(45)20(37-24(42)15(3)29)7-16-9-30-12-33-16/h9-10,12-15,18-21H,4-8,11,29H2,1-3H3,(H,30,33)(H,31,34)(H,32,43)(H,35,39)(H,36,45)(H,37,42)(H,38,44)(H,40,41)(H,46,47)/t15-,18-,19-,20-,21-/m0/s1
• InChIKey: WCGJKKHJYZYLTG-JMMIECQRSA-N
• XLogP: -2.68
• TPSA: 303.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.71
LogP ≤ 5	-2.68
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 11578344) is (4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is WCGJKKHJYZYLTG-JMMIECQRSA-N. The full InChI is InChI=1S/C28H42N10O9/c1-14(2)6-19(25(43)32-11-22(39)35-21(28(46)47)8-17-10-31-13-34-17)38-26(44)18(4-5-23(40)41)36-27(45)20(37-24(42)15(3)29)7-16-9-30-12-33-16/h9-10,12-15,18-21H,4-8,11,29H2,1-3H3,(H,30,33)(H,31,34)(H,32,43)(H,35,39)(H,36,45)(H,37,42)(H,38,44)(H,40,41)(H,46,47)/t15-,18-,19-,20-,21-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 662.71 g/mol, XLogP of -2.68, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11578344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).