benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C24H33N3O3 — CID 40607644

IUPACbenzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H](c1ccccc1)N(C)C
InChIInChI=1S/C24H33N3O3/c1-5-18(2)22(26-24(29)30-17-19-12-8-6-9-13-19)23(28)25-16-21(27(3)4)20-14-10-7-11-15-20/h6-15,18,21-22H,5,16-17H2,1-4H3,(H,25,28)(H,26,29)/t18-,21-,22+/m0/s1
InChIKeyALCGUZLBKILMTQ-YUXAGFNASA-N
MW411.55 g/mol
LogP3.75
Rot. Bonds10

About benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 40607644) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID40607644
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Namebenzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H](c1ccccc1)N(C)C
InChIInChI=1S/C24H33N3O3/c1-5-18(2)22(26-24(29)30-17-19-12-8-6-9-13-19)23(28)25-16-21(27(3)4)20-14-10-7-11-15-20/h6-15,18,21-22H,5,16-17H2,1-4H3,(H,25,28)(H,26,29)/t18-,21-,22+/m0/s1
InChIKeyALCGUZLBKILMTQ-YUXAGFNASA-N
XLogP3.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 39958717
N-[(2S,3S)-1-[[2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55936274
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 N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849
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-[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]pentan-2-yl]carbamate
CID 49396049
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
benzyl N-[(2S,3S)-1-[3-(2-methoxyethoxy)propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 55937546
benzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 55938735
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 40607644) is benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H](c1ccccc1)N(C)C.
What is the InChIKey of benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is ALCGUZLBKILMTQ-YUXAGFNASA-N. The full InChI is InChI=1S/C24H33N3O3/c1-5-18(2)22(26-24(29)30-17-19-12-8-6-9-13-19)23(28)25-16-21(27(3)4)20-14-10-7-11-15-20/h6-15,18,21-22H,5,16-17H2,1-4H3,(H,25,28)(H,26,29)/t18-,21-,22+/m0/s1.
What are the key properties of benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 411.55 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 40607644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).