tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate

C27H37N3O3 — CID 118411594

IUPACtert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C27H37N3O3/c1-27(2,3)33-26(32)30-23(25(31)29-19-20-12-6-4-7-13-20)16-10-11-17-28-24-18-22(24)21-14-8-5-9-15-21/h4-9,12-15,22-24,28H,10-11,16-19H2,1-3H3,(H,29,31)(H,30,32)/t22-,23?,24+/m0/s1
InChIKeyGOUOIMIHEFZHQI-LIDAZEJRSA-N
MW451.61 g/mol
LogP4.51
Rot. Bonds11

About tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate

tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate (PubChem CID 118411594) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate
PubChem CID118411594
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Nametert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C27H37N3O3/c1-27(2,3)33-26(32)30-23(25(31)29-19-20-12-6-4-7-13-20)16-10-11-17-28-24-18-22(24)21-14-8-5-9-15-21/h4-9,12-15,22-24,28H,10-11,16-19H2,1-3H3,(H,29,31)(H,30,32)/t22-,23?,24+/m0/s1
InChIKeyGOUOIMIHEFZHQI-LIDAZEJRSA-N
XLogP4.51
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[(3-methylphenyl)methylamino]-1-oxo-6-[(2-phenylcyclopropyl)amino]hexan-2-yl]carbamate
CID 118899217
N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 118411675
tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate
CID 142973690
N-[1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]-1-[(3-phenylphenyl)methylamino]hexan-2-yl]-4-phenylbenzamide;hydrochloride
CID 118411687
[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11762567
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
2-amino-N-[(3-methylphenyl)methyl]-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexanamide;dihydrochloride
CID 118411668
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
benzyl N-[6-[(3-fluorophenyl)methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 118411607
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate (CID 118411594) is tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate?
The InChIKey is GOUOIMIHEFZHQI-LIDAZEJRSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-27(2,3)33-26(32)30-23(25(31)29-19-20-12-6-4-7-13-20)16-10-11-17-28-24-18-22(24)21-14-8-5-9-15-21/h4-9,12-15,22-24,28H,10-11,16-19H2,1-3H3,(H,29,31)(H,30,32)/t22-,23?,24+/m0/s1.
What are the key properties of tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate?
tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate has a molecular weight of 451.61 g/mol, XLogP of 4.51, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(benzylamino)-1-oxo-6-[[(1R,2S)-2-phenylcyclopropyl]amino]hexan-2-yl]carbamate is sourced from PubChem (CID 118411594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).