benzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C23H27N3O3 — CID 55938735

IUPACbenzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C23H27N3O3/c1-4-16(2)21(26-23(28)29-15-19-8-6-5-7-9-19)22(27)25-17(3)20-12-10-18(14-24)11-13-20/h5-13,16-17,21H,4,15H2,1-3H3,(H,25,27)(H,26,28)/t16-,17?,21-/m0/s1
InChIKeyXUPUHQRDKFXCSF-RFXBXZJJSA-N
MW393.49 g/mol
LogP4.08
Rot. Bonds8

About benzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 55938735) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID55938735
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Namebenzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C23H27N3O3/c1-4-16(2)21(26-23(28)29-15-19-8-6-5-7-9-19)22(27)25-17(3)20-12-10-18(14-24)11-13-20/h5-13,16-17,21H,4,15H2,1-3H3,(H,25,27)(H,26,28)/t16-,17?,21-/m0/s1
InChIKeyXUPUHQRDKFXCSF-RFXBXZJJSA-N
XLogP4.08
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55929771
(2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 79024420
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664
benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 40607644
benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 50993974
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 55938735) is benzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C)c1ccc(C#N)cc1.
What is the InChIKey of benzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is XUPUHQRDKFXCSF-RFXBXZJJSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-16(2)21(26-23(28)29-15-19-8-6-5-7-9-19)22(27)25-17(3)20-12-10-18(14-24)11-13-20/h5-13,16-17,21H,4,15H2,1-3H3,(H,25,27)(H,26,28)/t16-,17?,21-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 393.49 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 55938735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).