tert-butyl N-[(2S)-1-[[(3S,5S)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C28H39N3O4 — CID 139822136

IUPACtert-butyl N-[(2S)-1-[[(3S,5S)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1C[C@@H](CO)N(CCCc2ccccc2)C1
InChIInChI=1S/C28H39N3O4/c1-28(2,3)35-27(34)30-25(17-22-13-8-5-9-14-22)26(33)29-23-18-24(20-32)31(19-23)16-10-15-21-11-6-4-7-12-21/h4-9,11-14,23-25,32H,10,15-20H2,1-3H3,(H,29,33)(H,30,34)/t23-,24-,25-/m0/s1
InChIKeyOZBPCZCFVIIOLP-SDHOMARFSA-N
MW481.64 g/mol
LogP3.31
Rot. Bonds10

About tert-butyl N-[(2S)-1-[[(3S,5S)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(3S,5S)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 139822136) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S,5S)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(3S,5S)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID139822136
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Nametert-butyl N-[(2S)-1-[[(3S,5S)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1C[C@@H](CO)N(CCCc2ccccc2)C1
InChIInChI=1S/C28H39N3O4/c1-28(2,3)35-27(34)30-25(17-22-13-8-5-9-14-22)26(33)29-23-18-24(20-32)31(19-23)16-10-15-21-11-6-4-7-12-21/h4-9,11-14,23-25,32H,10,15-20H2,1-3H3,(H,29,33)(H,30,34)/t23-,24-,25-/m0/s1
InChIKeyOZBPCZCFVIIOLP-SDHOMARFSA-N
XLogP3.31
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
CID 139822212
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate
CID 69432098
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl N-[1-[[1-[3-(hydroxymethyl)oxiran-2-yl]-2-methylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546657
tert-butyl N-[1-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155783241
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
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tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3S,5S)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(3S,5S)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 139822136) is tert-butyl N-[(2S)-1-[[(3S,5S)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3S,5S)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(3S,5S)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1C[C@@H](CO)N(CCCc2ccccc2)C1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(3S,5S)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is OZBPCZCFVIIOLP-SDHOMARFSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-28(2,3)35-27(34)30-25(17-22-13-8-5-9-14-22)26(33)29-23-18-24(20-32)31(19-23)16-10-15-21-11-6-4-7-12-21/h4-9,11-14,23-25,32H,10,15-20H2,1-3H3,(H,29,33)(H,30,34)/t23-,24-,25-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(3S,5S)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(3S,5S)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 481.64 g/mol, XLogP of 3.31, 10 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-[[(3S,5S)-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 139822136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).