benzyl N-[(2R)-1-[[2-(4-carbamimidoylphenyl)-1-[dihydroxy(phenyl)-λ5-phosphanylidene]ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

C36H35N4O5P — CID 91931138

IUPACbenzyl N-[(2R)-1-[[2-(4-carbamimidoylphenyl)-1-[dihydroxy(phenyl)-λ5-phosphanylidene]ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
SMILES[H]/N=C(\N)c1ccc(CC(NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)OCc2ccccc2)=P(O)(O)c2ccccc2)cc1
InChIInChI=1S/C36H35N4O5P/c37-34(38)29-19-15-25(16-20-29)23-33(46(43,44)31-13-5-2-6-14-31)40-35(41)32(39-36(42)45-24-26-9-3-1-4-10-26)22-27-17-18-28-11-7-8-12-30(28)21-27/h1-21,32,43-44H,22-24H2,(H3,37,38)(H,39,42)(H,40,41)/t32-/m1/s1
InChIKeyXWBDKDUEXQUPGK-JGCGQSQUSA-N
MW634.67 g/mol
LogP4.61
Rot. Bonds11

About benzyl N-[(2R)-1-[[2-(4-carbamimidoylphenyl)-1-[dihydroxy(phenyl)-λ5-phosphanylidene]ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-[[2-(4-carbamimidoylphenyl)-1-[dihydroxy(phenyl)-λ5-phosphanylidene]ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (PubChem CID 91931138) has the molecular formula C36H35N4O5P and a molecular weight of 634.67 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[2-(4-carbamimidoylphenyl)-1-[dihydroxy(phenyl)-λ5-phosphanylidene]ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[[2-(4-carbamimidoylphenyl)-1-[dihydroxy(phenyl)-λ5-phosphanylidene]ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
PubChem CID91931138
Molecular FormulaC36H35N4O5P
Molecular Weight634.67 g/mol
Exact Mass634.23
IUPAC Namebenzyl N-[(2R)-1-[[2-(4-carbamimidoylphenyl)-1-[dihydroxy(phenyl)-λ5-phosphanylidene]ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
SMILES[H]/N=C(\N)c1ccc(CC(NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)OCc2ccccc2)=P(O)(O)c2ccccc2)cc1
InChIInChI=1S/C36H35N4O5P/c37-34(38)29-19-15-25(16-20-29)23-33(46(43,44)31-13-5-2-6-14-31)40-35(41)32(39-36(42)45-24-26-9-3-1-4-10-26)22-27-17-18-28-11-7-8-12-30(28)21-27/h1-21,32,43-44H,22-24H2,(H3,37,38)(H,39,42)(H,40,41)/t32-/m1/s1
InChIKeyXWBDKDUEXQUPGK-JGCGQSQUSA-N
XLogP4.61
TPSA157.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.67
LogP ≤ 54.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2S)-2-[(2-amino-2-naphthalen-2-ylsulfonylacetyl)amino]-3-(4-carbamimidoylphenyl)propanoic acid
CID 54106409
benzyl N-[1-[4-(2-aminocyclopropyl)anilino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 67459092
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 15391507
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 67601662
benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
CID 161267143
benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
CID 11548492
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 13176887
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[[2-(4-carbamimidoylphenyl)-1-[dihydroxy(phenyl)-λ5-phosphanylidene]ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[[2-(4-carbamimidoylphenyl)-1-[dihydroxy(phenyl)-λ5-phosphanylidene]ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (CID 91931138) is benzyl N-[(2R)-1-[[2-(4-carbamimidoylphenyl)-1-[dihydroxy(phenyl)-λ5-phosphanylidene]ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[[2-(4-carbamimidoylphenyl)-1-[dihydroxy(phenyl)-λ5-phosphanylidene]ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[[2-(4-carbamimidoylphenyl)-1-[dihydroxy(phenyl)-λ5-phosphanylidene]ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is [H]/N=C(\N)c1ccc(CC(NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)OCc2ccccc2)=P(O)(O)c2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2R)-1-[[2-(4-carbamimidoylphenyl)-1-[dihydroxy(phenyl)-λ5-phosphanylidene]ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is XWBDKDUEXQUPGK-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H35N4O5P/c37-34(38)29-19-15-25(16-20-29)23-33(46(43,44)31-13-5-2-6-14-31)40-35(41)32(39-36(42)45-24-26-9-3-1-4-10-26)22-27-17-18-28-11-7-8-12-30(28)21-27/h1-21,32,43-44H,22-24H2,(H3,37,38)(H,39,42)(H,40,41)/t32-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[[2-(4-carbamimidoylphenyl)-1-[dihydroxy(phenyl)-λ5-phosphanylidene]ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-1-[[2-(4-carbamimidoylphenyl)-1-[dihydroxy(phenyl)-λ5-phosphanylidene]ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 634.67 g/mol, XLogP of 4.61, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[[2-(4-carbamimidoylphenyl)-1-[dihydroxy(phenyl)-λ5-phosphanylidene]ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91931138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).