(2S)-2-[[4-[[3-[(1-carboxy-2-methylpropan-2-yl)amino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-propan-2-yloxyethylamino)butan-2-yl]amino]-5-oxopentanoic acid

C31H53N5O11 — CID 155163713

About (2S)-2-[[4-[[3-[(1-carboxy-2-methylpropan-2-yl)amino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-propan-2-yloxyethylamino)butan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-[[4-[[3-[(1-carboxy-2-methylpropan-2-yl)amino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-propan-2-yloxyethylamino)butan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 155163713) has the molecular formula C31H53N5O11 and a molecular weight of 671.79 g/mol. Its IUPAC name is (2S)-2-[[4-[[3-[(1-carboxy-2-methylpropan-2-yl)amino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-propan-2-yloxyethylamino)butan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[3-[(1-carboxy-2-methylpropan-2-yl)amino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-propan-2-yloxyethylamino)butan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 155163713
• Molecular Formula: C31H53N5O11
• Molecular Weight: 671.79 g/mol
• Exact Mass: 671.37
• IUPAC Name: (2S)-2-[[4-[[3-[(1-carboxy-2-methylpropan-2-yl)amino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-propan-2-yloxyethylamino)butan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)OCCNC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)C1CCC(CNC(=O)CCNC(C)(C)CC(=O)O)CC1)C(=O)O
• InChI: InChI=1S/C31H53N5O11/c1-19(2)47-16-15-32-29(44)22(10-12-26(39)40)35-25(38)11-9-23(30(45)46)36-28(43)21-7-5-20(6-8-21)18-33-24(37)13-14-34-31(3,4)17-27(41)42/h19-23,34H,5-18H2,1-4H3,(H,32,44)(H,33,37)(H,35,38)(H,36,43)(H,39,40)(H,41,42)(H,45,46)/t20?,21?,22-,23-/m0/s1
• InChIKey: YHJYGVUDLOPDPV-BBITVKMKSA-N
• XLogP: 0.38
• TPSA: 249.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.79
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[3-[(1-carboxy-2-methylpropan-2-yl)amino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-propan-2-yloxyethylamino)butan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[[3-[(1-carboxy-2-methylpropan-2-yl)amino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-propan-2-yloxyethylamino)butan-2-yl]amino]-5-oxopentanoic acid (CID 155163713) is (2S)-2-[[4-[[3-[(1-carboxy-2-methylpropan-2-yl)amino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-propan-2-yloxyethylamino)butan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[3-[(1-carboxy-2-methylpropan-2-yl)amino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-propan-2-yloxyethylamino)butan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[[3-[(1-carboxy-2-methylpropan-2-yl)amino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-propan-2-yloxyethylamino)butan-2-yl]amino]-5-oxopentanoic acid is CC(C)OCCNC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)C1CCC(CNC(=O)CCNC(C)(C)CC(=O)O)CC1)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[[3-[(1-carboxy-2-methylpropan-2-yl)amino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-propan-2-yloxyethylamino)butan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YHJYGVUDLOPDPV-BBITVKMKSA-N. The full InChI is InChI=1S/C31H53N5O11/c1-19(2)47-16-15-32-29(44)22(10-12-26(39)40)35-25(38)11-9-23(30(45)46)36-28(43)21-7-5-20(6-8-21)18-33-24(37)13-14-34-31(3,4)17-27(41)42/h19-23,34H,5-18H2,1-4H3,(H,32,44)(H,33,37)(H,35,38)(H,36,43)(H,39,40)(H,41,42)(H,45,46)/t20?,21?,22-,23-/m0/s1.

What are the key properties of (2S)-2-[[4-[[3-[(1-carboxy-2-methylpropan-2-yl)amino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-propan-2-yloxyethylamino)butan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-[[4-[[3-[(1-carboxy-2-methylpropan-2-yl)amino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-propan-2-yloxyethylamino)butan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 671.79 g/mol, XLogP of 0.38, 23 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[3-[(1-carboxy-2-methylpropan-2-yl)amino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-propan-2-yloxyethylamino)butan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155163713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).