[(2S)-1-[[(2S)-1-[benzoyl-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid

C26H39N3O6 — CID 87515450

IUPAC[(2S)-1-[[(2S)-1-[benzoyl-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)C[C@H](NC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N(C(=O)c1ccccc1)[C@H](C=O)CC(C)C
InChIInChI=1S/C26H39N3O6/c1-16(2)12-20(15-30)29(24(32)19-10-8-7-9-11-19)25(33)22(14-18(5)6)27-23(31)21(13-17(3)4)28-26(34)35/h7-11,15-18,20-22,28H,12-14H2,1-6H3,(H,27,31)(H,34,35)/t20-,21-,22-/m0/s1
InChIKeyJNTKFJXMZHIHJW-FKBYEOEOSA-N
MW489.61 g/mol
LogP3.48
Rot. Bonds13

About [(2S)-1-[[(2S)-1-[benzoyl-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid

[(2S)-1-[[(2S)-1-[benzoyl-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 87515450) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[benzoyl-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-1-[benzoyl-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
PubChem CID87515450
Molecular FormulaC26H39N3O6
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC Name[(2S)-1-[[(2S)-1-[benzoyl-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)C[C@H](NC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N(C(=O)c1ccccc1)[C@H](C=O)CC(C)C
InChIInChI=1S/C26H39N3O6/c1-16(2)12-20(15-30)29(24(32)19-10-8-7-9-11-19)25(33)22(14-18(5)6)27-23(31)21(13-17(3)4)28-26(34)35/h7-11,15-18,20-22,28H,12-14H2,1-6H3,(H,27,31)(H,34,35)/t20-,21-,22-/m0/s1
InChIKeyJNTKFJXMZHIHJW-FKBYEOEOSA-N
XLogP3.48
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[(2S)-1-[benzoyl-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

[(4S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamic acid
CID 118496591
benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid
CID 175904796
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
[4-methyl-1-[3-methylbut-2-enyl(1-phenylethyl)amino]-1-oxopentan-2-yl]carbamic acid
CID 154451082
benzyl N-[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 127263538
2-[[2-[(2-formyl-4-hydroxybutyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 170328413
[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamic acid
CID 174999957
N-[1-[[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 135306485
(2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide
CID 163523422
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
2-[[2-[[(2S)-2-formamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 156569259
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[benzoyl-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(2S)-1-[benzoyl-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid (CID 87515450) is [(2S)-1-[[(2S)-1-[benzoyl-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(2S)-1-[benzoyl-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(2S)-1-[benzoyl-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid is CC(C)C[C@H](NC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N(C(=O)c1ccccc1)[C@H](C=O)CC(C)C.
What is the InChIKey of [(2S)-1-[[(2S)-1-[benzoyl-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is JNTKFJXMZHIHJW-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H39N3O6/c1-16(2)12-20(15-30)29(24(32)19-10-8-7-9-11-19)25(33)22(14-18(5)6)27-23(31)21(13-17(3)4)28-26(34)35/h7-11,15-18,20-22,28H,12-14H2,1-6H3,(H,27,31)(H,34,35)/t20-,21-,22-/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-1-[benzoyl-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
[(2S)-1-[[(2S)-1-[benzoyl-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 489.61 g/mol, XLogP of 3.48, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-1-[benzoyl-[(2S)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 87515450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).