tert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate

C27H39N3O3 — CID 86757003

IUPACtert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate
SMILESCN(Cc1ccccc1)[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C27H39N3O3/c1-27(2,3)33-26(32)29-20-12-18-24(30(4)21-23-15-9-6-10-16-23)25(31)28-19-11-17-22-13-7-5-8-14-22/h5-10,13-16,24H,11-12,17-21H2,1-4H3,(H,28,31)(H,29,32)/t24-/m0/s1
InChIKeyVVLRZARYXQJDFZ-DEOSSOPVSA-N
MW453.63 g/mol
LogP4.54
Rot. Bonds12

About tert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate

tert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate (PubChem CID 86757003) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate
PubChem CID86757003
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Nametert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate
SMILESCN(Cc1ccccc1)[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C27H39N3O3/c1-27(2,3)33-26(32)29-20-12-18-24(30(4)21-23-15-9-6-10-16-23)25(31)28-19-11-17-22-13-7-5-8-14-22/h5-10,13-16,24H,11-12,17-21H2,1-4H3,(H,28,31)(H,29,32)/t24-/m0/s1
InChIKeyVVLRZARYXQJDFZ-DEOSSOPVSA-N
XLogP4.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[(2S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamic acid
CID 67188552
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl N-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]propyl]carbamate
CID 130376707
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649
tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
CID 108864351
tert-butyl N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111719598
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate
CID 163992812

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate (CID 86757003) is tert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate is CN(Cc1ccccc1)[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)NCCCc1ccccc1.
What is the InChIKey of tert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate?
The InChIKey is VVLRZARYXQJDFZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-27(2,3)33-26(32)29-20-12-18-24(30(4)21-23-15-9-6-10-16-23)25(31)28-19-11-17-22-13-7-5-8-14-22/h5-10,13-16,24H,11-12,17-21H2,1-4H3,(H,28,31)(H,29,32)/t24-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate?
tert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate has a molecular weight of 453.63 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-[benzyl(methyl)amino]-5-oxo-5-(3-phenylpropylamino)pentyl]carbamate is sourced from PubChem (CID 86757003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).