benzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate

C36H37N5O7 — CID 175136274

IUPACbenzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate
SMILESNC(=O)OC(CCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCc1ccc(C(N)=NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C36H37N5O7/c37-32(41-36(46)47-23-27-9-5-2-6-10-27)28-16-11-26(12-17-28)22-39-33(43)30(21-25-13-18-29(42)19-14-25)40-34(44)31(48-35(38)45)20-15-24-7-3-1-4-8-24/h1-14,16-19,30-31,42H,15,20-23H2,(H2,38,45)(H,39,43)(H,40,44)(H2,37,41,46)
InChIKeyQLFBAJWBWDAEFL-UHFFFAOYSA-N
MW651.72 g/mol
LogP3.87
Rot. Bonds14

About benzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate

benzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate (PubChem CID 175136274) has the molecular formula C36H37N5O7 and a molecular weight of 651.72 g/mol. Its IUPAC name is benzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate
PubChem CID175136274
Molecular FormulaC36H37N5O7
Molecular Weight651.72 g/mol
Exact Mass651.27
IUPAC Namebenzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate
SMILESNC(=O)OC(CCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCc1ccc(C(N)=NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C36H37N5O7/c37-32(41-36(46)47-23-27-9-5-2-6-10-27)28-16-11-26(12-17-28)22-39-33(43)30(21-25-13-18-29(42)19-14-25)40-34(44)31(48-35(38)45)20-15-24-7-3-1-4-8-24/h1-14,16-19,30-31,42H,15,20-23H2,(H2,38,45)(H,39,43)(H,40,44)(H2,37,41,46)
InChIKeyQLFBAJWBWDAEFL-UHFFFAOYSA-N
XLogP3.87
TPSA195.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.72
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]propanoyl]amino]acetyl]amino]propanoate
CID 67704930
benzyl N-[amino-[4-[[[(2R,5R)-5-(cyclohexylamino)-2-methyl-4-oxo-7-phenylheptanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 159773774
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 162614039
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
(2S)-2-[[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-benzyl-3-methylpentanamide;hydrochloride
CID 67641463
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18484221
(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 145455260
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
2-(carbamoylamino)-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 18164591
(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide
CID 70277936

Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate?
The IUPAC name of benzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate (CID 175136274) is benzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate.
What is the SMILES notation for benzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate?
The canonical SMILES for benzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate is NC(=O)OC(CCc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCc1ccc(C(N)=NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate?
The InChIKey is QLFBAJWBWDAEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O7/c37-32(41-36(46)47-23-27-9-5-2-6-10-27)28-16-11-26(12-17-28)22-39-33(43)30(21-25-13-18-29(42)19-14-25)40-34(44)31(48-35(38)45)20-15-24-7-3-1-4-8-24/h1-14,16-19,30-31,42H,15,20-23H2,(H2,38,45)(H,39,43)(H,40,44)(H2,37,41,46).
What are the key properties of benzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate?
benzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate has a molecular weight of 651.72 g/mol, XLogP of 3.87, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 175136274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).