tert-butyl N-[(2S)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]hexyl]carbamate

C23H34N4O4 — CID 136817033

IUPACtert-butyl N-[(2S)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]hexyl]carbamate
SMILESCCCC[C@@H](CNC(=O)OC(C)(C)C)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H34N4O4/c1-5-6-10-16(15-24-22(30)31-23(2,3)4)25-20(28)14-9-13-19-26-18-12-8-7-11-17(18)21(29)27-19/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3,(H,24,30)(H,25,28)(H,26,27,29)/t16-/m0/s1
InChIKeySBPPUILVLFRXBN-INIZCTEOSA-N
MW430.55 g/mol
LogP3.45
Rot. Bonds10

About tert-butyl N-[(2S)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]hexyl]carbamate

tert-butyl N-[(2S)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]hexyl]carbamate (PubChem CID 136817033) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]hexyl]carbamate
PubChem CID136817033
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Nametert-butyl N-[(2S)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]hexyl]carbamate
SMILESCCCC[C@@H](CNC(=O)OC(C)(C)C)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H34N4O4/c1-5-6-10-16(15-24-22(30)31-23(2,3)4)25-20(28)14-9-13-19-26-18-12-8-7-11-17(18)21(29)27-19/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3,(H,24,30)(H,25,28)(H,26,27,29)/t16-/m0/s1
InChIKeySBPPUILVLFRXBN-INIZCTEOSA-N
XLogP3.45
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]hexyl]carbamate with MolForge

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Related Compounds

N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137137335
N-(2-methoxy-2-phenylethyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137303290
4-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]-4-phenylbutanoic acid
CID 136990447
N-[(2S)-1-aminopropan-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137024790
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782918
N-[(1S)-1-(2-chlorophenyl)ethyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135925520
N-(3-aminopropyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide;hydrochloride
CID 137098154
N-[[4-(difluoromethoxy)phenyl]methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137306027
N-[3-(N-ethylanilino)propyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137279481
tert-butyl N-[(2S)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]-4-methylpentyl]carbamate
CID 136896432
(2R)-3-(4-hydroxyphenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]propanoic acid
CID 135625145
N-[(2,4-dimethoxyphenyl)methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137303370

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]hexyl]carbamate (CID 136817033) is tert-butyl N-[(2S)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]hexyl]carbamate is CCCC[C@@H](CNC(=O)OC(C)(C)C)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of tert-butyl N-[(2S)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]hexyl]carbamate?
The InChIKey is SBPPUILVLFRXBN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-5-6-10-16(15-24-22(30)31-23(2,3)4)25-20(28)14-9-13-19-26-18-12-8-7-11-17(18)21(29)27-19/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3,(H,24,30)(H,25,28)(H,26,27,29)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]hexyl]carbamate?
tert-butyl N-[(2S)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]hexyl]carbamate has a molecular weight of 430.55 g/mol, XLogP of 3.45, 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)-2-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]hexyl]carbamate is sourced from PubChem (CID 136817033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).