5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C32H53N5O7 — CID 11512854

About 5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11512854) has the molecular formula C32H53N5O7 and a molecular weight of 619.80 g/mol. Its IUPAC name is 5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 11512854
• Molecular Formula: C32H53N5O7
• Molecular Weight: 619.80 g/mol
• Exact Mass: 619.39
• IUPAC Name: 5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC[C@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C)c1ccc(N)cc1
• InChI: InChI=1S/C32H53N5O7/c1-7-10-24(35-32(44)30(20(5)8-2)37-27(39)11-9-12-29(41)42)31(43)36-25(17-19(3)4)26(38)18-28(40)34-21(6)22-13-15-23(33)16-14-22/h13-16,19-21,24-26,30,38H,7-12,17-18,33H2,1-6H3,(H,34,40)(H,35,44)(H,36,43)(H,37,39)(H,41,42)/t20-,21+,24-,25-,26-,30-/m0/s1
• InChIKey: HANKIRZXBQXHFU-NAHKHZLNSA-N
• XLogP: 2.80
• TPSA: 199.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.80
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 11512854) is 5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCC[C@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C)c1ccc(N)cc1.

What is the InChIKey of 5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is HANKIRZXBQXHFU-NAHKHZLNSA-N. The full InChI is InChI=1S/C32H53N5O7/c1-7-10-24(35-32(44)30(20(5)8-2)37-27(39)11-9-12-29(41)42)31(43)36-25(17-19(3)4)26(38)18-28(40)34-21(6)22-13-15-23(33)16-14-22/h13-16,19-21,24-26,30,38H,7-12,17-18,33H2,1-6H3,(H,34,40)(H,35,44)(H,36,43)(H,37,39)(H,41,42)/t20-,21+,24-,25-,26-,30-/m0/s1.

What are the key properties of 5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 619.80 g/mol, XLogP of 2.80, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S,3S)-1-[[(2S)-1-[[(3S,4S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11512854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).