tert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C29H34N4O4 — CID 139822241

IUPACtert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](N)C[C@H]1C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C29H34N4O4/c1-29(2,3)37-28(36)32-24(15-19-9-5-4-6-10-19)27(35)33-18-22(30)17-25(33)26(34)31-23-14-13-20-11-7-8-12-21(20)16-23/h4-14,16,22,24-25H,15,17-18,30H2,1-3H3,(H,31,34)(H,32,36)/t22-,24-,25-/m0/s1
InChIKeyUTOFOARFEABLAW-HVCNVCAESA-N
MW502.62 g/mol
LogP3.84
Rot. Bonds6

About tert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 139822241) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID139822241
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](N)C[C@H]1C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C29H34N4O4/c1-29(2,3)37-28(36)32-24(15-19-9-5-4-6-10-19)27(35)33-18-22(30)17-25(33)26(34)31-23-14-13-20-11-7-8-12-21(20)16-23/h4-14,16,22,24-25H,15,17-18,30H2,1-3H3,(H,31,34)(H,32,36)/t22-,24-,25-/m0/s1
InChIKeyUTOFOARFEABLAW-HVCNVCAESA-N
XLogP3.84
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11742416
tert-butyl N-[1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214823
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
(3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 174555674
tert-butyl N-[(2S)-1-(1,3,3a,7a-tetrahydroisoindol-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 67385075
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
tert-butyl N-[1-[ethynyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213053
tert-butyl N-[1-[cyclopropyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213938
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214958
tert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 59555841
tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217598

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 139822241) is tert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](N)C[C@H]1C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is UTOFOARFEABLAW-HVCNVCAESA-N. The full InChI is InChI=1S/C29H34N4O4/c1-29(2,3)37-28(36)32-24(15-19-9-5-4-6-10-19)27(35)33-18-22(30)17-25(33)26(34)31-23-14-13-20-11-7-8-12-21(20)16-23/h4-14,16,22,24-25H,15,17-18,30H2,1-3H3,(H,31,34)(H,32,36)/t22-,24-,25-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 502.62 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 139822241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).