tert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate

C28H35N3O3 — CID 159108597

IUPACtert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate
SMILESCN[C@](CCCNC(=O)OC(C)(C)C)(Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C28H35N3O3/c1-27(2,3)34-26(33)30-18-10-17-28(29-4,20-21-11-6-5-7-12-21)25(32)31-24-16-15-22-13-8-9-14-23(22)19-24/h5-9,11-16,19,29H,10,17-18,20H2,1-4H3,(H,30,33)(H,31,32)/t28-/m1/s1
InChIKeyKEEWQOIBFBGGHG-MUUNZHRXSA-N
MW461.61 g/mol
LogP5.28
Rot. Bonds9

About tert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate

tert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate (PubChem CID 159108597) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is tert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate
PubChem CID159108597
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Nametert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate
SMILESCN[C@](CCCNC(=O)OC(C)(C)C)(Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C28H35N3O3/c1-27(2,3)34-26(33)30-18-10-17-28(29-4,20-21-11-6-5-7-12-21)25(32)31-24-16-15-22-13-8-9-14-23(22)19-24/h5-9,11-16,19,29H,10,17-18,20H2,1-4H3,(H,30,33)(H,31,32)/t28-/m1/s1
InChIKeyKEEWQOIBFBGGHG-MUUNZHRXSA-N
XLogP5.28
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl (2R)-2-benzyl-2-(methylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 149436820
tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 135564367
tert-butyl N-[4-[(2-naphthalen-2-ylacetyl)amino]butyl]carbamate
CID 19989025
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734144
tert-butyl N-[(4S)-4-benzyl-4-carbamoyloxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentyl]carbamate
CID 91037731
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] naphthalene-2-sulfonate
CID 10960517
2-hydroxy-2-methyl-3-(4-methylphenyl)-N-naphthalen-2-ylpropanamide
CID 170552919
tert-butyl N-[2-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate
CID 91250750
tert-butyl N-[2-[[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017521
tert-butyl N-(2-naphthalen-2-yl-3-oxopropyl)carbamate
CID 87951534
tert-butyl N-[(4S)-4-methyl-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate
CID 163462104

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate (CID 159108597) is tert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate is CN[C@](CCCNC(=O)OC(C)(C)C)(Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of tert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate?
The InChIKey is KEEWQOIBFBGGHG-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-27(2,3)34-26(33)30-18-10-17-28(29-4,20-21-11-6-5-7-12-21)25(32)31-24-16-15-22-13-8-9-14-23(22)19-24/h5-9,11-16,19,29H,10,17-18,20H2,1-4H3,(H,30,33)(H,31,32)/t28-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate?
tert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate has a molecular weight of 461.61 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate is sourced from PubChem (CID 159108597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).