tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate

C29H37N5O4 — CID 59366753

IUPACtert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCN)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C29H37N5O4/c1-29(2,3)38-28(37)34-24(14-9-17-30)27(36)33-25(16-15-20-10-5-4-6-11-20)26(35)32-22-18-21-12-7-8-13-23(21)31-19-22/h4-8,10-13,18-19,24-25H,9,14-17,30H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)/t24?,25-/m0/s1
InChIKeyFGULMNJVVZYOCX-BBMPLOMVSA-N
MW519.65 g/mol
LogP3.92
Rot. Bonds11

About tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate

tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 59366753) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate
PubChem CID59366753
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Nametert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCN)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C29H37N5O4/c1-29(2,3)38-28(37)34-24(14-9-17-30)27(36)33-25(16-15-20-10-5-4-6-11-20)26(35)32-22-18-21-12-7-8-13-23(21)31-19-22/h4-8,10-13,18-19,24-25H,9,14-17,30H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)/t24?,25-/m0/s1
InChIKeyFGULMNJVVZYOCX-BBMPLOMVSA-N
XLogP3.92
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamate
CID 21341518
(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11697755
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(quinolin-3-ylamino)heptyl]boronic acid
CID 42637149
(2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 66963186
(2S)-2,5-diamino-N-[(2R)-4-(3-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 24969499
2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-quinolin-3-ylbutanamide;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine
CID 143988178
(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11705292
(2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
CID 46221696
(2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 25124519
(2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide
CID 69283443
CID 70890633
CID 70890633
tert-butyl (2S,4S)-4-isocyano-2-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59367283

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate (CID 59366753) is tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCCN)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate?
The InChIKey is FGULMNJVVZYOCX-BBMPLOMVSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-29(2,3)38-28(37)34-24(14-9-17-30)27(36)33-25(16-15-20-10-5-4-6-11-20)26(35)32-22-18-21-12-7-8-13-23(21)31-19-22/h4-8,10-13,18-19,24-25H,9,14-17,30H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)/t24?,25-/m0/s1.
What are the key properties of tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 519.65 g/mol, XLogP of 3.92, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 59366753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).