propan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

C30H36N2O4 — CID 5479241

IUPACpropan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C30H36N2O4/c1-22(2)36-30(35)32-27(19-24-14-8-4-9-15-24)28(33)20-26(18-23-12-6-3-7-13-23)29(34)31-21-25-16-10-5-11-17-25/h3-17,22,26-28,33H,18-21H2,1-2H3,(H,31,34)(H,32,35)/t26-,27+,28+/m1/s1
InChIKeyHPURHJQEYJJCSP-PKTNWEFCSA-N
MW488.63 g/mol
LogP4.66
Rot. Bonds12

About propan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

propan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479241) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is propan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID5479241
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Namepropan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C30H36N2O4/c1-22(2)36-30(35)32-27(19-24-14-8-4-9-15-24)28(33)20-26(18-23-12-6-3-7-13-23)29(34)31-21-25-16-10-5-11-17-25/h3-17,22,26-28,33H,18-21H2,1-2H3,(H,31,34)(H,32,35)/t26-,27+,28+/m1/s1
InChIKeyHPURHJQEYJJCSP-PKTNWEFCSA-N
XLogP4.66
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze propan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 139979293
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479271
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-[(2S,3S,5R)-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048025
(2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid
CID 70063372
tert-butyl N-[(2S,3R)-6-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 134692744
tert-butyl N-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 102037504
tert-butyl N-[(2S,3S)-5-benzyl-3-hydroxy-6-[[(2R)-3-methyl-2-(pyridin-2-ylmethylamino)butanoyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048433
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[3-(dimethylamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479287
(2S,3S)-N-benzyl-2-[[(2R,3S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-3-hydroxy-4-phenylbutanoyl]amino]-3-methylpentanamide
CID 54220692
propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
CID 18391315
[(2S)-1-amino-1-oxopropan-2-yl] N-[(2S,3R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[4-(methylamino)piperidin-1-yl]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate;hydrochloride
CID 67875131

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479241) is propan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of propan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is HPURHJQEYJJCSP-PKTNWEFCSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-22(2)36-30(35)32-27(19-24-14-8-4-9-15-24)28(33)20-26(18-23-12-6-3-7-13-23)29(34)31-21-25-16-10-5-11-17-25/h3-17,22,26-28,33H,18-21H2,1-2H3,(H,31,34)(H,32,35)/t26-,27+,28+/m1/s1.
What are the key properties of propan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
propan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 488.63 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).