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

C25H36N4O4 — CID 91460602

IUPACmethyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC)C(=O)NN(Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C25H36N4O4/c1-4-18(2)23(27-25(32)33-3)24(31)28-29(16-20-13-9-6-10-14-20)17-22(30)21(26)15-19-11-7-5-8-12-19/h5-14,18,21-23,30H,4,15-17,26H2,1-3H3,(H,27,32)(H,28,31)/t18-,21-,22-,23-/m0/s1
InChIKeyMLKUIZPIUCOMBU-QGQQZZQASA-N
MW456.59 g/mol
LogP2.22
Rot. Bonds12

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

methyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 91460602) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID91460602
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Namemethyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC)C(=O)NN(Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C25H36N4O4/c1-4-18(2)23(27-25(32)33-3)24(31)28-29(16-20-13-9-6-10-14-20)17-22(30)21(26)15-19-11-7-5-8-12-19/h5-14,18,21-23,30H,4,15-17,26H2,1-3H3,(H,27,32)(H,28,31)/t18-,21-,22-,23-/m0/s1
InChIKeyMLKUIZPIUCOMBU-QGQQZZQASA-N
XLogP2.22
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl N-[(2S,3S)-1-[[3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-pyrrolidin-1-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 70106628
[(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68686494
methyl N-[(2S,3S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 91578671
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 126689505
methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567
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)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70950893
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 23382071
methyl N-[(2S,3S)-1-(2-benzylhydrazinyl)-3-methyl-1-oxopentan-2-yl]carbamate
CID 90904917
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate
CID 18369087

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of 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) is methyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)NN(Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of methyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is MLKUIZPIUCOMBU-QGQQZZQASA-N. The full InChI is InChI=1S/C25H36N4O4/c1-4-18(2)23(27-25(32)33-3)24(31)28-29(16-20-13-9-6-10-14-20)17-22(30)21(26)15-19-11-7-5-8-12-19/h5-14,18,21-23,30H,4,15-17,26H2,1-3H3,(H,27,32)(H,28,31)/t18-,21-,22-,23-/m0/s1.
What are the key properties of methyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?
methyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 456.59 g/mol, XLogP of 2.22, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 91460602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).