tert-butyl N-[[4-[[(2S)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]naphthalen-1-yl]methyl]carbamate

C34H37N3O5 — CID 91266418

IUPACtert-butyl N-[[4-[[(2S)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]naphthalen-1-yl]methyl]carbamate
SMILESC[C@@H](NC(=O)[C@H](CCC=O)NC(=O)c1ccc(CNC(=O)OC(C)(C)C)c2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C34H37N3O5/c1-22(25-16-9-12-23-11-5-6-13-26(23)25)36-32(40)30(17-10-20-38)37-31(39)29-19-18-24(27-14-7-8-15-28(27)29)21-35-33(41)42-34(2,3)4/h5-9,11-16,18-20,22,30H,10,17,21H2,1-4H3,(H,35,41)(H,36,40)(H,37,39)/t22-,30+/m1/s1
InChIKeyGLFMRQLSYSJGSY-RCRUUEGKSA-N
MW567.69 g/mol
LogP5.97
Rot. Bonds10

About tert-butyl N-[[4-[[(2S)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]naphthalen-1-yl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]naphthalen-1-yl]methyl]carbamate (PubChem CID 91266418) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]naphthalen-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]naphthalen-1-yl]methyl]carbamate
PubChem CID91266418
Molecular FormulaC34H37N3O5
Molecular Weight567.69 g/mol
Exact Mass567.27
IUPAC Nametert-butyl N-[[4-[[(2S)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]naphthalen-1-yl]methyl]carbamate
SMILESC[C@@H](NC(=O)[C@H](CCC=O)NC(=O)c1ccc(CNC(=O)OC(C)(C)C)c2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C34H37N3O5/c1-22(25-16-9-12-23-11-5-6-13-26(23)25)36-32(40)30(17-10-20-38)37-31(39)29-19-18-24(27-14-7-8-15-28(27)29)21-35-33(41)42-34(2,3)4/h5-9,11-16,18-20,22,30H,10,17,21H2,1-4H3,(H,35,41)(H,36,40)(H,37,39)/t22-,30+/m1/s1
InChIKeyGLFMRQLSYSJGSY-RCRUUEGKSA-N
XLogP5.97
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[[(2S)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]naphthalen-1-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(1R)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate
CID 131722096
tert-butyl N-[[4-(formamidomethyl)naphthalen-1-yl]methyl]carbamate
CID 140632383
2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide
CID 171821660
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
tert-butyl N-[2-(naphthalen-1-ylmethylamino)propyl]carbamate
CID 103389782
tert-butyl N-[(3R)-2,2-dimethyl-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-3-yl]carbamate
CID 10739656
tert-butyl N-(1H-imidazol-2-ylmethyl)-N-[[4-[[(2S)-5-[(2-methylphenyl)methylamino]-1-(1-naphthalen-1-ylethylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]methyl]carbamate
CID 91019599
2-[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]ethylcarbamic acid
CID 170337732
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylpropanoic acid
CID 75365708
tert-butyl N-[[2-[1-(2-hydroxy-5-methoxyphenyl)ethylcarbamoyl]phenyl]methyl]carbamate
CID 167888687
tert-butyl N-(2-formyl-3-naphthalen-1-ylpropyl)carbamate
CID 86775757

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]naphthalen-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2S)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]naphthalen-1-yl]methyl]carbamate (CID 91266418) is tert-butyl N-[[4-[[(2S)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]naphthalen-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2S)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]naphthalen-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2S)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]naphthalen-1-yl]methyl]carbamate is C[C@@H](NC(=O)[C@H](CCC=O)NC(=O)c1ccc(CNC(=O)OC(C)(C)C)c2ccccc12)c1cccc2ccccc12.
What is the InChIKey of tert-butyl N-[[4-[[(2S)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]naphthalen-1-yl]methyl]carbamate?
The InChIKey is GLFMRQLSYSJGSY-RCRUUEGKSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-22(25-16-9-12-23-11-5-6-13-26(23)25)36-32(40)30(17-10-20-38)37-31(39)29-19-18-24(27-14-7-8-15-28(27)29)21-35-33(41)42-34(2,3)4/h5-9,11-16,18-20,22,30H,10,17,21H2,1-4H3,(H,35,41)(H,36,40)(H,37,39)/t22-,30+/m1/s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]naphthalen-1-yl]methyl]carbamate?
tert-butyl N-[[4-[[(2S)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]naphthalen-1-yl]methyl]carbamate has a molecular weight of 567.69 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]naphthalen-1-yl]methyl]carbamate is sourced from PubChem (CID 91266418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).