benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate

C29H32N2O3 — CID 3247282

IUPACbenzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
SMILESC[C@@H](C(=O)NCc1ccccc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N2O3/c1-21(27(32)30-19-22-12-6-3-7-13-22)25-18-29(25,2)26(24-16-10-5-11-17-24)31-28(33)34-20-23-14-8-4-9-15-23/h3-17,21,25-26H,18-20H2,1-2H3,(H,30,32)(H,31,33)/t21-,25-,26-,29+/m1/s1
InChIKeyWQTGKLHQESDVBY-UXJUWBFNSA-N
MW456.59 g/mol
LogP5.63
Rot. Bonds9

About benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate

benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate (PubChem CID 3247282) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
PubChem CID3247282
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Namebenzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
SMILESC[C@@H](C(=O)NCc1ccccc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C29H32N2O3/c1-21(27(32)30-19-22-12-6-3-7-13-22)25-18-29(25,2)26(24-16-10-5-11-17-24)31-28(33)34-20-23-14-8-4-9-15-23/h3-17,21,25-26H,18-20H2,1-2H3,(H,30,32)(H,31,33)/t21-,25-,26-,29+/m1/s1
InChIKeyWQTGKLHQESDVBY-UXJUWBFNSA-N
XLogP5.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate with MolForge

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Related Compounds

benzyl N-({2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl}(phenyl)methyl)carbamate
CID 56947089
(S)-benzyl 1-(2-benzyl-2-cyano-1-methylhydrazinyl)-1-oxo-3-phenylpropan-2-ylcarbamate
CID 24898024
benzyl N-[(R)-[(1S,2S)-2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl](phenyl)methyl]carbamate
CID 56947088
benzyl 1-((4S)-4-(cyclobutanecarboxamido)-4-phenylbutan-2-yl)piperidin-4-yl(ethyl)carbamate
CID 44590752
Nalpha-[(benzyloxy)carbonyl]-N-cyclopropylphenylalaninamide
CID 2974355
[2''-(3-Methyl-butylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 9932430
methyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate
CID 59907274
((S)-1-{(S)-1-[(S)-1-Formyl-3-(trityl-carbamoyl)-propylcarbamoyl]-2-phenyl-ethylcarbamoyl}-3-methyl-butyl)-carbamic acid benzyl ester
CID 516015
methyl (2R)-2-[(1R,2S)-2-methyl-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropyl]propanoate
CID 3247271
methyl (2R)-2-[(1S,2R)-2-methyl-2-[(R)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropyl]propanoate
CID 3247272
benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-[(4-methylsulfonylphenyl)methylamino]-1-oxopropan-2-yl]cyclopropyl]-phenylmethyl]carbamate
CID 3247278
benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-[[(2R)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
CID 3247281

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate (CID 3247282) is benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate is C[C@@H](C(=O)NCc1ccccc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
The InChIKey is WQTGKLHQESDVBY-UXJUWBFNSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-21(27(32)30-19-22-12-6-3-7-13-22)25-18-29(25,2)26(24-16-10-5-11-17-24)31-28(33)34-20-23-14-8-4-9-15-23/h3-17,21,25-26H,18-20H2,1-2H3,(H,30,32)(H,31,33)/t21-,25-,26-,29+/m1/s1.
What are the key properties of benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate?
benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate has a molecular weight of 456.59 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate is sourced from PubChem (CID 3247282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).