benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C39H52N3O7P — CID 68622018

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC[C@H](O)CP(=O)(CC1CCCCC1)OCc1ccccc1
InChIInChI=1S/C39H52N3O7P/c1-29(2)36(42-37(44)35(23-30-15-7-3-8-16-30)41-39(46)48-25-31-17-9-4-10-18-31)38(45)40-24-34(43)28-50(47,27-33-21-13-6-14-22-33)49-26-32-19-11-5-12-20-32/h3-5,7-12,15-20,29,33-36,43H,6,13-14,21-28H2,1-2H3,(H,40,45)(H,41,46)(H,42,44)/t34-,35-,36-,50?/m0/s1
InChIKeyQFQLKLUADNTFHZ-RUXHMPNESA-N
MW705.83 g/mol
LogP6.22
Rot. Bonds18

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 68622018) has the molecular formula C39H52N3O7P and a molecular weight of 705.83 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID68622018
Molecular FormulaC39H52N3O7P
Molecular Weight705.83 g/mol
Exact Mass705.35
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC[C@H](O)CP(=O)(CC1CCCCC1)OCc1ccccc1
InChIInChI=1S/C39H52N3O7P/c1-29(2)36(42-37(44)35(23-30-15-7-3-8-16-30)41-39(46)48-25-31-17-9-4-10-18-31)38(45)40-24-34(43)28-50(47,27-33-21-13-6-14-22-33)49-26-32-19-11-5-12-20-32/h3-5,7-12,15-20,29,33-36,43H,6,13-14,21-28H2,1-2H3,(H,40,45)(H,41,46)(H,42,44)/t34-,35-,36-,50?/m0/s1
InChIKeyQFQLKLUADNTFHZ-RUXHMPNESA-N
XLogP6.22
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.83
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[1-[[1-[[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68622019
tert-butyl N-[(2R)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]carbamate
CID 68622142
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
cyclohexylmethyl-[2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 68719250
1-amino-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propan-2-ol;hydrochloride
CID 68622113
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoic acid
CID 6992485
benzyl N-[(2S)-1-[[(2S)-1-bis(phenylmethoxy)phosphoryl-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10842030
benzyl N-[(2S)-1-[[(3S)-1-(benzylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10369254
(2S)-2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 101112207
[(2R)-3-[[(2S)-2-(N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]anilino)-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 69249866
[(2S)-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 66595345
[(2R)-3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 11502956

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 68622018) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC[C@H](O)CP(=O)(CC1CCCCC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is QFQLKLUADNTFHZ-RUXHMPNESA-N. The full InChI is InChI=1S/C39H52N3O7P/c1-29(2)36(42-37(44)35(23-30-15-7-3-8-16-30)41-39(46)48-25-31-17-9-4-10-18-31)38(45)40-24-34(43)28-50(47,27-33-21-13-6-14-22-33)49-26-32-19-11-5-12-20-32/h3-5,7-12,15-20,29,33-36,43H,6,13-14,21-28H2,1-2H3,(H,40,45)(H,41,46)(H,42,44)/t34-,35-,36-,50?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 705.83 g/mol, XLogP of 6.22, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 68622018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).