tert-butyl 1-[methyl-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]carbamoyl]pyrrolidine-2-carboxylate

C28H37N3O5 — CID 57046536

IUPACtert-butyl 1-[methyl-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]carbamoyl]pyrrolidine-2-carboxylate
SMILESCN(NC(CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)N1CCCC1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37N3O5/c1-28(2,3)36-26(33)24-16-11-19-31(24)27(34)30(4)29-23(18-17-21-12-7-5-8-13-21)25(32)35-20-22-14-9-6-10-15-22/h5-10,12-15,23-24,29H,11,16-20H2,1-4H3
InChIKeyPRDCXPCKELEKSM-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.09
Rot. Bonds9

About tert-butyl 1-[methyl-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]carbamoyl]pyrrolidine-2-carboxylate

tert-butyl 1-[methyl-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 57046536) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl 1-[methyl-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[methyl-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]carbamoyl]pyrrolidine-2-carboxylate
PubChem CID57046536
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Nametert-butyl 1-[methyl-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]carbamoyl]pyrrolidine-2-carboxylate
SMILESCN(NC(CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)N1CCCC1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37N3O5/c1-28(2,3)36-26(33)24-16-11-19-31(24)27(34)30(4)29-23(18-17-21-12-7-5-8-13-21)25(32)35-20-22-14-9-6-10-15-22/h5-10,12-15,23-24,29H,11,16-20H2,1-4H3
InChIKeyPRDCXPCKELEKSM-UHFFFAOYSA-N
XLogP4.09
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 14537401
tert-butyl (2S)-1-[(2S)-3,3,3-trideuterio-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 162640981
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
tert-butyl (2S)-1-[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carboxylate
CID 18600514
benzyl (2R)-1-[(2S)-2-[[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate
CID 58726613
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
tert-butyl (2S)-1-[3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 138597495
tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate
CID 22852827
tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate
CID 70519619
tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]pyrrolidine-2-carboxylate
CID 18597446
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[methyl-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-[methyl-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]carbamoyl]pyrrolidine-2-carboxylate (CID 57046536) is tert-butyl 1-[methyl-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[methyl-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[methyl-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]carbamoyl]pyrrolidine-2-carboxylate is CN(NC(CCc1ccccc1)C(=O)OCc1ccccc1)C(=O)N1CCCC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-[methyl-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is PRDCXPCKELEKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-28(2,3)36-26(33)24-16-11-19-31(24)27(34)30(4)29-23(18-17-21-12-7-5-8-13-21)25(32)35-20-22-14-9-6-10-15-22/h5-10,12-15,23-24,29H,11,16-20H2,1-4H3.
What are the key properties of tert-butyl 1-[methyl-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]carbamoyl]pyrrolidine-2-carboxylate?
tert-butyl 1-[methyl-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]carbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[methyl-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 57046536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).