benzyl N-[2-oxo-2-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]ethyl]carbamate

C25H30N4O4 — CID 89451479

IUPACbenzyl N-[2-oxo-2-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]ethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)N[C@@H]1CN[C@H](C(=O)N[C@@H]2CCCc3ccccc32)C1
InChIInChI=1S/C25H30N4O4/c30-23(15-27-25(32)33-16-17-7-2-1-3-8-17)28-19-13-22(26-14-19)24(31)29-21-12-6-10-18-9-4-5-11-20(18)21/h1-5,7-9,11,19,21-22,26H,6,10,12-16H2,(H,27,32)(H,28,30)(H,29,31)/t19-,21+,22-/m0/s1
InChIKeyVJHUAXMHCPQCLG-NNWRFLSQSA-N
MW450.54 g/mol
LogP1.95
Rot. Bonds7

About benzyl N-[2-oxo-2-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]ethyl]carbamate

benzyl N-[2-oxo-2-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]ethyl]carbamate (PubChem CID 89451479) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is benzyl N-[2-oxo-2-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-2-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]ethyl]carbamate
PubChem CID89451479
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Namebenzyl N-[2-oxo-2-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]ethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)N[C@@H]1CN[C@H](C(=O)N[C@@H]2CCCc3ccccc32)C1
InChIInChI=1S/C25H30N4O4/c30-23(15-27-25(32)33-16-17-7-2-1-3-8-17)28-19-13-22(26-14-19)24(31)29-21-12-6-10-18-9-4-5-11-20(18)21/h1-5,7-9,11,19,21-22,26H,6,10,12-16H2,(H,27,32)(H,28,30)(H,29,31)/t19-,21+,22-/m0/s1
InChIKeyVJHUAXMHCPQCLG-NNWRFLSQSA-N
XLogP1.95
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze benzyl N-[2-oxo-2-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]ethyl]carbamate with MolForge

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Related Compounds

4-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 43652030
(2R,4R)-4-hydroxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 124670344
benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59415505
(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 45072529
benzyl N-[2-[(2,6-dihydroxycyclohexyl)amino]-2-oxoethyl]carbamate
CID 13338812
methyl 4-[[(2R,4R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-4-yl]oxymethyl]benzoate
CID 90081429
(2S,4R)-4-amino-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
CID 56706776
(2S)-4-benzyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
CID 70975232
(2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 59415524
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide
CID 141153564
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide
CID 7688429
2-[4-(aminomethyl)phenyl]-N-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]acetamide
CID 166276896

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-2-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-oxo-2-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]ethyl]carbamate (CID 89451479) is benzyl N-[2-oxo-2-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-2-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-2-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]ethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)N[C@@H]1CN[C@H](C(=O)N[C@@H]2CCCc3ccccc32)C1.
What is the InChIKey of benzyl N-[2-oxo-2-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]ethyl]carbamate?
The InChIKey is VJHUAXMHCPQCLG-NNWRFLSQSA-N. The full InChI is InChI=1S/C25H30N4O4/c30-23(15-27-25(32)33-16-17-7-2-1-3-8-17)28-19-13-22(26-14-19)24(31)29-21-12-6-10-18-9-4-5-11-20(18)21/h1-5,7-9,11,19,21-22,26H,6,10,12-16H2,(H,27,32)(H,28,30)(H,29,31)/t19-,21+,22-/m0/s1.
What are the key properties of benzyl N-[2-oxo-2-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]ethyl]carbamate?
benzyl N-[2-oxo-2-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]ethyl]carbamate has a molecular weight of 450.54 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-2-[[(3S,5S)-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]ethyl]carbamate is sourced from PubChem (CID 89451479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).