methyl N-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C25H36N4O4 — CID 87349548

IUPACmethyl N-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N(NN(Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1)[C@H](C=O)C(C)(C)C
InChIInChI=1S/C25H36N4O4/c1-25(2,3)23(18-30)29(24(32)33-4)27-28(16-20-13-9-6-10-14-20)17-22(31)21(26)15-19-11-7-5-8-12-19/h5-14,18,21-23,27,31H,15-17,26H2,1-4H3/t21-,22-,23+/m0/s1
InChIKeyDCCRZEADILOSSL-RJGXRXQPSA-N
MW456.59 g/mol
LogP2.52
Rot. Bonds11

About methyl N-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 87349548) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is methyl N-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID87349548
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Namemethyl N-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N(NN(Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1)[C@H](C=O)C(C)(C)C
InChIInChI=1S/C25H36N4O4/c1-25(2,3)23(18-30)29(24(32)33-4)27-28(16-20-13-9-6-10-14-20)17-22(31)21(26)15-19-11-7-5-8-12-19/h5-14,18,21-23,27,31H,15-17,26H2,1-4H3/t21-,22-,23+/m0/s1
InChIKeyDCCRZEADILOSSL-RJGXRXQPSA-N
XLogP2.52
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68686494
tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate
CID 18426578
tert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate
CID 23382081
methyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 91460602
tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate
CID 67669797
tert-butyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 59890919
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate
CID 18369087
[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)carbamic acid
CID 68714572
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 58759815
1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea
CID 10248605
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 87349548) is methyl N-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N(NN(Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1)[C@H](C=O)C(C)(C)C.
What is the InChIKey of methyl N-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is DCCRZEADILOSSL-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-25(2,3)23(18-30)29(24(32)33-4)27-28(16-20-13-9-6-10-14-20)17-22(31)21(26)15-19-11-7-5-8-12-19/h5-14,18,21-23,27,31H,15-17,26H2,1-4H3/t21-,22-,23+/m0/s1.
What are the key properties of methyl N-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 456.59 g/mol, XLogP of 2.52, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 87349548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).