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

C39H60N6O15 — CID 101346669

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

(4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[(1-oxalocyclopropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 101346669) has the molecular formula C39H60N6O15 and a molecular weight of 852.94 g/mol. Its IUPAC name is (4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[(1-oxalocyclopropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[(1-oxalocyclopropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 101346669
• Molecular Formula: C39H60N6O15
• Molecular Weight: 852.94 g/mol
• Exact Mass: 852.41
• IUPAC Name: (4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[(1-oxalocyclopropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1(C(=O)C(=O)O)CC1
• InChI: InChI=1S/C39H60N6O15/c1-5-21(4)31(37(58)43-25(18-22-9-7-6-8-10-22)36(57)45-39(15-16-39)32(53)38(59)60)44-35(56)24(17-20(2)3)42-33(54)23(11-13-28(47)48)41-34(55)26(19-30(51)52)40-27(46)12-14-29(49)50/h20-26,31H,5-19H2,1-4H3,(H,40,46)(H,41,55)(H,42,54)(H,43,58)(H,44,56)(H,45,57)(H,47,48)(H,49,50)(H,51,52)(H,59,60)/t21-,23+,24-,25-,26-,31-/m0/s1
• InChIKey: YBMIYYILYDZMFL-PZPXIFLASA-N
• XLogP: -0.02
• TPSA: 340.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.94
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[(1-oxalocyclopropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 101346669) is (4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[(1-oxalocyclopropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[(1-oxalocyclopropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC1(C(=O)C(=O)O)CC1.

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

The InChIKey is YBMIYYILYDZMFL-PZPXIFLASA-N. The full InChI is InChI=1S/C39H60N6O15/c1-5-21(4)31(37(58)43-25(18-22-9-7-6-8-10-22)36(57)45-39(15-16-39)32(53)38(59)60)44-35(56)24(17-20(2)3)42-33(54)23(11-13-28(47)48)41-34(55)26(19-30(51)52)40-27(46)12-14-29(49)50/h20-26,31H,5-19H2,1-4H3,(H,40,46)(H,41,55)(H,42,54)(H,43,58)(H,44,56)(H,45,57)(H,47,48)(H,49,50)(H,51,52)(H,59,60)/t21-,23+,24-,25-,26-,31-/m0/s1.

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

(4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[(1-oxalocyclopropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 852.94 g/mol, XLogP of -0.02, 27 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[(1-oxalocyclopropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101346669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).