tert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C32H44N4O7 — CID 154944854

IUPACtert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(CNC(=O)C(CCCNC(=O)OCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc(C)c1O
InChIInChI=1S/C32H44N4O7/c1-21-17-24(18-22(2)27(21)37)19-34-28(38)25(13-9-15-33-30(40)42-20-23-11-7-6-8-12-23)35-29(39)26-14-10-16-36(26)31(41)43-32(3,4)5/h6-8,11-12,17-18,25-26,37H,9-10,13-16,19-20H2,1-5H3,(H,33,40)(H,34,38)(H,35,39)/t25?,26-/m0/s1
InChIKeyGRQQHTOXQPDGFB-AMVUTOCUSA-N
MW596.73 g/mol
LogP4.22
Rot. Bonds11

About tert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 154944854) has the molecular formula C32H44N4O7 and a molecular weight of 596.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID154944854
Molecular FormulaC32H44N4O7
Molecular Weight596.73 g/mol
Exact Mass596.32
IUPAC Nametert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1cc(CNC(=O)C(CCCNC(=O)OCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc(C)c1O
InChIInChI=1S/C32H44N4O7/c1-21-17-24(18-22(2)27(21)37)19-34-28(38)25(13-9-15-33-30(40)42-20-23-11-7-6-8-12-23)35-29(39)26-14-10-16-36(26)31(41)43-32(3,4)5/h6-8,11-12,17-18,25-26,37H,9-10,13-16,19-20H2,1-5H3,(H,33,40)(H,34,38)(H,35,39)/t25?,26-/m0/s1
InChIKeyGRQQHTOXQPDGFB-AMVUTOCUSA-N
XLogP4.22
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151371977
tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 154944907
(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 131743973
(2R)-2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 159915089
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591
tert-butyl (2S)-2-[[(2R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151307988
benzyl (2S)-2-[[(1S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridin-2-ylbutyl]carbamoyl]pyrrolidine-1-carboxylate
CID 95909184
tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate
CID 22852827
(2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 131726089
tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 132513343
tert-butyl (2S)-2-[[(2R)-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59924108
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 154944854) is tert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is Cc1cc(CNC(=O)C(CCCNC(=O)OCc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc(C)c1O.
What is the InChIKey of tert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is GRQQHTOXQPDGFB-AMVUTOCUSA-N. The full InChI is InChI=1S/C32H44N4O7/c1-21-17-24(18-22(2)27(21)37)19-34-28(38)25(13-9-15-33-30(40)42-20-23-11-7-6-8-12-23)35-29(39)26-14-10-16-36(26)31(41)43-32(3,4)5/h6-8,11-12,17-18,25-26,37H,9-10,13-16,19-20H2,1-5H3,(H,33,40)(H,34,38)(H,35,39)/t25?,26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 596.73 g/mol, XLogP of 4.22, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[1-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-1-oxo-5-(phenylmethoxycarbonylamino)pentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154944854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).