benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate

C25H25N3O3 — CID 54577296

IUPACbenzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate
SMILESN[C@@H]1C[C@H]1c1ccc(NC(=O)C(NC(=O)OCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H25N3O3/c26-22-15-21(22)18-11-13-20(14-12-18)27-24(29)23(19-9-5-2-6-10-19)28-25(30)31-16-17-7-3-1-4-8-17/h1-14,21-23H,15-16,26H2,(H,27,29)(H,28,30)/t21-,22+,23?/m0/s1
InChIKeyPQSQVGJMIYHPAM-ZVTBYLAHSA-N
MW415.49 g/mol
LogP4.11
Rot. Bonds7

About benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate

benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 54577296) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate
PubChem CID54577296
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Namebenzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate
SMILESN[C@@H]1C[C@H]1c1ccc(NC(=O)C(NC(=O)OCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H25N3O3/c26-22-15-21(22)18-11-13-20(14-12-18)27-24(29)23(19-9-5-2-6-10-19)28-25(30)31-16-17-7-3-1-4-8-17/h1-14,21-23H,15-16,26H2,(H,27,29)(H,28,30)/t21-,22+,23?/m0/s1
InChIKeyPQSQVGJMIYHPAM-ZVTBYLAHSA-N
XLogP4.11
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]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-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 67459092
benzyl N-[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267837
benzyl N-[1-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-4-(1-benzothiophen-3-yl)-1-oxobutan-2-yl]carbamate
CID 54577513
benzyl N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267835
benzyl N-[1-[4-[2-(chloroamino)cyclopropyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163520271
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride
CID 127032253
2-(4-carbamimidamidophenyl)-2-[[2-(4-carbamimidamidophenyl)-2-[[2-(4-carbamimidamidophenyl)-2-[[2-(4-carbamimidamidophenyl)-2-[[2-(4-carbamimidamidophenyl)-2-[[2-(4-carbamimidamidophenyl)-2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 89190092
benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
CID 73006787
benzyl 2-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyrrole-1-carboxylate
CID 127035496
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate (CID 54577296) is benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate is N[C@@H]1C[C@H]1c1ccc(NC(=O)C(NC(=O)OCc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is PQSQVGJMIYHPAM-ZVTBYLAHSA-N. The full InChI is InChI=1S/C25H25N3O3/c26-22-15-21(22)18-11-13-20(14-12-18)27-24(29)23(19-9-5-2-6-10-19)28-25(30)31-16-17-7-3-1-4-8-17/h1-14,21-23H,15-16,26H2,(H,27,29)(H,28,30)/t21-,22+,23?/m0/s1.
What are the key properties of benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate?
benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 415.49 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 54577296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).