benzyl N-[(2S)-1-[(2S)-2-[2-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C33H44N4O6 — CID 10841176

IUPACbenzyl N-[(2S)-1-[(2S)-2-[2-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C33H44N4O6/c1-22(2)19-25(29(39)36-33(3,4)5)34-30(40)28(38)27-17-12-18-37(27)31(41)26(20-23-13-8-6-9-14-23)35-32(42)43-21-24-15-10-7-11-16-24/h6-11,13-16,22,25-27H,12,17-21H2,1-5H3,(H,34,40)(H,35,42)(H,36,39)/t25-,26+,27+/m1/s1
InChIKeyZEJZQRPHJLDTSD-PVHODMMVSA-N
MW592.74 g/mol
LogP3.53
Rot. Bonds12

About benzyl N-[(2S)-1-[(2S)-2-[2-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[(2S)-2-[2-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 10841176) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-[2-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2S)-2-[2-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID10841176
Molecular FormulaC33H44N4O6
Molecular Weight592.74 g/mol
Exact Mass592.33
IUPAC Namebenzyl N-[(2S)-1-[(2S)-2-[2-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C33H44N4O6/c1-22(2)19-25(29(39)36-33(3,4)5)34-30(40)28(38)27-17-12-18-37(27)31(41)26(20-23-13-8-6-9-14-23)35-32(42)43-21-24-15-10-7-11-16-24/h6-11,13-16,22,25-27H,12,17-21H2,1-5H3,(H,34,40)(H,35,42)(H,36,39)/t25-,26+,27+/m1/s1
InChIKeyZEJZQRPHJLDTSD-PVHODMMVSA-N
XLogP3.53
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.74
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[(2S)-2-[2-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
benzyl (2S)-3-methyl-2-[[(2R)-4-methyl-2-[[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoacetyl]amino]pentanoyl]amino]butanoate
CID 10794253
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
benzyl N-[(2R)-1-[[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11803129
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 19997794
tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate
CID 70519619
(2R)-N-tert-butyl-2-[[2-[(2S)-1-(cyclohexanecarbonyl)pyrrolidin-2-yl]-2-oxoacetyl]amino]-4-methylpentanamide
CID 10526216
tert-butyl (2S)-1-[3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 138597495
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[2-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[2-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 10841176) is benzyl N-[(2S)-1-[(2S)-2-[2-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2S)-2-[2-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2S)-2-[2-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)C[C@@H](NC(=O)C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-[2-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is ZEJZQRPHJLDTSD-PVHODMMVSA-N. The full InChI is InChI=1S/C33H44N4O6/c1-22(2)19-25(29(39)36-33(3,4)5)34-30(40)28(38)27-17-12-18-37(27)31(41)26(20-23-13-8-6-9-14-23)35-32(42)43-21-24-15-10-7-11-16-24/h6-11,13-16,22,25-27H,12,17-21H2,1-5H3,(H,34,40)(H,35,42)(H,36,39)/t25-,26+,27+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[(2S)-2-[2-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2S)-2-[2-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 592.74 g/mol, XLogP of 3.53, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2S)-2-[2-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 10841176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).