(4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid

C35H57N5O11 — CID 507055

About (4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid

(4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid (PubChem CID 507055) has the molecular formula C35H57N5O11 and a molecular weight of 723.86 g/mol. Its IUPAC name is (4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
• PubChem CID: 507055
• Molecular Formula: C35H57N5O11
• Molecular Weight: 723.86 g/mol
• Exact Mass: 723.41
• IUPAC Name: (4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
• SMILES: C=CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(=O)O)[C@@H](C)CC)C(=O)O
• InChI: InChI=1S/C35H57N5O11/c1-6-11-24(35(50)51)37-32(47)26(19-22-12-9-8-10-13-22)39-34(49)30(21(5)7-2)40-33(48)25(18-20(3)4)38-31(46)23(14-16-28(42)43)36-27(41)15-17-29(44)45/h6,20-26,30H,1,7-19H2,2-5H3,(H,36,41)(H,37,47)(H,38,46)(H,39,49)(H,40,48)(H,42,43)(H,44,45)(H,50,51)/t21-,23+,24-,25-,26-,30-/m0/s1
• InChIKey: SEKIJVXCCSGKCJ-AJSSQJHRSA-N
• XLogP: 1.86
• TPSA: 257.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.86
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid (CID 507055) is (4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid is C=CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(=O)O)[C@@H](C)CC)C(=O)O.

What is the InChIKey of (4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid?

The InChIKey is SEKIJVXCCSGKCJ-AJSSQJHRSA-N. The full InChI is InChI=1S/C35H57N5O11/c1-6-11-24(35(50)51)37-32(47)26(19-22-12-9-8-10-13-22)39-34(49)30(21(5)7-2)40-33(48)25(18-20(3)4)38-31(46)23(14-16-28(42)43)36-27(41)15-17-29(44)45/h6,20-26,30H,1,7-19H2,2-5H3,(H,36,41)(H,37,47)(H,38,46)(H,39,49)(H,40,48)(H,42,43)(H,44,45)(H,50,51)/t21-,23+,24-,25-,26-,30-/m0/s1.

What are the key properties of (4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid?

(4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid has a molecular weight of 723.86 g/mol, XLogP of 1.86, 24 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxybut-3-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 507055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).