(2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid

C26H35N5O5 — CID 71192697

IUPAC(2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)C(=O)NCC[C@@H](N)C(=O)O)cc1
InChIInChI=1S/C26H35N5O5/c1-16(2)14-22(24(33)28-13-12-20(27)25(34)35)30-23(32)15-18-8-10-19(11-9-18)29-26(36)31-21-7-5-4-6-17(21)3/h4-11,16,20,22H,12-15,27H2,1-3H3,(H,28,33)(H,30,32)(H,34,35)(H2,29,31,36)/t20-,22?/m1/s1
InChIKeyDGTNJERLYMHUCJ-PSDZMVHGSA-N
MW497.60 g/mol
LogP2.63
Rot. Bonds12

About (2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid

(2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid (PubChem CID 71192697) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is (2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
PubChem CID71192697
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC Name(2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)C(=O)NCC[C@@H](N)C(=O)O)cc1
InChIInChI=1S/C26H35N5O5/c1-16(2)14-22(24(33)28-13-12-20(27)25(34)35)30-23(32)15-18-8-10-19(11-9-18)29-26(36)31-21-7-5-4-6-17(21)3/h4-11,16,20,22H,12-15,27H2,1-3H3,(H,28,33)(H,30,32)(H,34,35)(H2,29,31,36)/t20-,22?/m1/s1
InChIKeyDGTNJERLYMHUCJ-PSDZMVHGSA-N
XLogP2.63
TPSA162.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 52.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid with MolForge

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Related Compounds

4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid
CID 10165378
3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid
CID 101142404
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
(2S)-2-(3,4-dimethoxyphenyl)-3-[[(2S)-2-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70100423
3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid
CID 18313934
3-[4-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]imidazol-1-yl]propanoic acid
CID 18363396
(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide
CID 22691032
methyl 4-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoate
CID 3806589
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide;hydrochloride
CID 119670479
(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]benzoic acid
CID 10230611

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid?
The IUPAC name of (2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid (CID 71192697) is (2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid?
The canonical SMILES for (2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)C(=O)NCC[C@@H](N)C(=O)O)cc1.
What is the InChIKey of (2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid?
The InChIKey is DGTNJERLYMHUCJ-PSDZMVHGSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-16(2)14-22(24(33)28-13-12-20(27)25(34)35)30-23(32)15-18-8-10-19(11-9-18)29-26(36)31-21-7-5-4-6-17(21)3/h4-11,16,20,22H,12-15,27H2,1-3H3,(H,28,33)(H,30,32)(H,34,35)(H2,29,31,36)/t20-,22?/m1/s1.
What are the key properties of (2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid?
(2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid has a molecular weight of 497.60 g/mol, XLogP of 2.63, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid is sourced from PubChem (CID 71192697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).