(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide

C24H30N6O6 — CID 71403951

IUPAC(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCC(C)[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H30N6O6/c1-15(2)22(29-21(32)14-26-20(31)13-25)24(34)28-19(12-16-6-4-3-5-7-16)23(33)27-17-8-10-18(11-9-17)30(35)36/h3-11,15,19,22H,12-14,25H2,1-2H3,(H,26,31)(H,27,33)(H,28,34)(H,29,32)/t19-,22-/m0/s1
InChIKeyFTTLEOODWWDRJW-UGKGYDQZSA-N
MW498.54 g/mol
LogP0.48
Rot. Bonds12

About (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide

(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 71403951) has the molecular formula C24H30N6O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID71403951
Molecular FormulaC24H30N6O6
Molecular Weight498.54 g/mol
Exact Mass498.22
IUPAC Name(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCC(C)[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H30N6O6/c1-15(2)22(29-21(32)14-26-20(31)13-25)24(34)28-19(12-16-6-4-3-5-7-16)23(33)27-17-8-10-18(11-9-17)30(35)36/h3-11,15,19,22H,12-14,25H2,1-2H3,(H,26,31)(H,27,33)(H,28,34)(H,29,32)/t19-,22-/m0/s1
InChIKeyFTTLEOODWWDRJW-UGKGYDQZSA-N
XLogP0.48
TPSA185.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R)-2-[(2-aminoacetyl)amino]-2-(4-nitroanilino)acetyl]amino]-N,3-diphenylpropanamide
CID 141192192
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 124524653
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 71445009
tert-butyl N-[2-[[2-[[1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 3609548
tert-butyl N-[2-[[2-[[(2R)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 27060346
4-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7408160
(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 71403958
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18492623
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 67723496
4-[[(2S)-3-methyl-1-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 71771434
2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[1-[[1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]butanamide
CID 59874975
4-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 13192765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 71403951) is (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide is CC(C)[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is FTTLEOODWWDRJW-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H30N6O6/c1-15(2)22(29-21(32)14-26-20(31)13-25)24(34)28-19(12-16-6-4-3-5-7-16)23(33)27-17-8-10-18(11-9-17)30(35)36/h3-11,15,19,22H,12-14,25H2,1-2H3,(H,26,31)(H,27,33)(H,28,34)(H,29,32)/t19-,22-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide?
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 498.54 g/mol, XLogP of 0.48, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 71403951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).