(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide

C23H38N6O5 — CID 10370341

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H38N6O5/c1-14(2)13-19(28-23(32)20(25)15(3)4)22(31)27-18(7-5-6-12-24)21(30)26-16-8-10-17(11-9-16)29(33)34/h8-11,14-15,18-20H,5-7,12-13,24-25H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/t18-,19-,20+/m0/s1
InChIKeyCAJXYXPLLJDEOB-SLFFLAALSA-N
MW478.59 g/mol
LogP1.66
Rot. Bonds14

About (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide (PubChem CID 10370341) has the molecular formula C23H38N6O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide
PubChem CID10370341
Molecular FormulaC23H38N6O5
Molecular Weight478.59 g/mol
Exact Mass478.29
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H38N6O5/c1-14(2)13-19(28-23(32)20(25)15(3)4)22(31)27-18(7-5-6-12-24)21(30)26-16-8-10-17(11-9-16)29(33)34/h8-11,14-15,18-20H,5-7,12-13,24-25H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/t18-,19-,20+/m0/s1
InChIKeyCAJXYXPLLJDEOB-SLFFLAALSA-N
XLogP1.66
TPSA182.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(S)-2-(Phosphonoxy)Caproyl-L-Leucyl-P-Nitroanilide
CID 17754079
Cyclopropanecarboxylic acid {1-[(2-nitro-phenylcarbamoyl)-methyl]-piperidin-4-yl}-amide
CID 3220823
N-cyclohexyl-N'-(4-nitrophenyl)pentanediamide
CID 3975900
(R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [5-amino-1-((S)-phenylcarbamoyl)-pentyl]-amide
CID 44396597
Acetanilide, 2-(diethylamino)-4'-nitro-
CID 53122
Succinyl-L-alanyl-L-alanyl-L-alanine p-nitroanilide
CID 5484223
Propanamide, 2-amino-N-(4-nitrophenyl)-, monohydrochloride, (2S)-
CID 541605
(2S)-2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)butanamide
CID 2129380
N-(4-nitrophenyl)-N'-(2-phenylethyl)ethanediamide
CID 2891010
N-(4-nitrophenyl)-5-oxoprolinamide
CID 3260294
N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethylcyclopentanecarboxamide
CID 4787805
N-(4-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 6235849

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide (CID 10370341) is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide is CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide?
The InChIKey is CAJXYXPLLJDEOB-SLFFLAALSA-N. The full InChI is InChI=1S/C23H38N6O5/c1-14(2)13-19(28-23(32)20(25)15(3)4)22(31)27-18(7-5-6-12-24)21(30)26-16-8-10-17(11-9-16)29(33)34/h8-11,14-15,18-20H,5-7,12-13,24-25H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/t18-,19-,20+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide?
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide has a molecular weight of 478.59 g/mol, XLogP of 1.66, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide is sourced from PubChem (CID 10370341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).