benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate

C35H49N5O8 — CID 10818175

IUPACbenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate
SMILESCNC(=O)C[C@H](NC(=O)[C@@H](N)C(C)(C)C)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C35H49N5O8/c1-22(2)17-27(34(46)48-21-24-15-11-8-12-16-24)40-32(44)26(19-29(42)47-20-23-13-9-7-10-14-23)38-31(43)25(18-28(41)37-6)39-33(45)30(36)35(3,4)5/h7-16,22,25-27,30H,17-21,36H2,1-6H3,(H,37,41)(H,38,43)(H,39,45)(H,40,44)/t25-,26-,27-,30+/m0/s1
InChIKeyPMSJHYPJWSLAHZ-NJBJSMFESA-N
MW667.80 g/mol
LogP1.87
Rot. Bonds17

About benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate (PubChem CID 10818175) has the molecular formula C35H49N5O8 and a molecular weight of 667.80 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate
PubChem CID10818175
Molecular FormulaC35H49N5O8
Molecular Weight667.80 g/mol
Exact Mass667.36
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate
SMILESCNC(=O)C[C@H](NC(=O)[C@@H](N)C(C)(C)C)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C35H49N5O8/c1-22(2)17-27(34(46)48-21-24-15-11-8-12-16-24)40-32(44)26(19-29(42)47-20-23-13-9-7-10-14-23)38-31(43)25(18-28(41)37-6)39-33(45)30(36)35(3,4)5/h7-16,22,25-27,30H,17-21,36H2,1-6H3,(H,37,41)(H,38,43)(H,39,45)(H,40,44)/t25-,26-,27-,30+/m0/s1
InChIKeyPMSJHYPJWSLAHZ-NJBJSMFESA-N
XLogP1.87
TPSA195.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.80
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoate
CID 10603702
benzyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate
CID 10841963
benzyl (2S)-2-[[(2S)-2-[[(2S,3R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-(methylcarbamoyl)piperidine-2-carbonyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate
CID 10532803
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride
CID 67676263
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398
benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 7224871
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate (CID 10818175) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate is CNC(=O)C[C@H](NC(=O)[C@@H](N)C(C)(C)C)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate?
The InChIKey is PMSJHYPJWSLAHZ-NJBJSMFESA-N. The full InChI is InChI=1S/C35H49N5O8/c1-22(2)17-27(34(46)48-21-24-15-11-8-12-16-24)40-32(44)26(19-29(42)47-20-23-13-9-7-10-14-23)38-31(43)25(18-28(41)37-6)39-33(45)30(36)35(3,4)5/h7-16,22,25-27,30H,17-21,36H2,1-6H3,(H,37,41)(H,38,43)(H,39,45)(H,40,44)/t25-,26-,27-,30+/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate has a molecular weight of 667.80 g/mol, XLogP of 1.87, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 10818175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).