benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate

C30H32N4O6 — CID 173250399

IUPACbenzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(C(=O)NCCC(=O)N[C@H](C)CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H32N4O6/c1-21(18-27(36)39-19-22-8-4-2-5-9-22)33-26(35)16-17-32-29(37)25-14-12-24(13-15-25)28(31)34-30(38)40-20-23-10-6-3-7-11-23/h2-15,21H,16-20H2,1H3,(H,32,37)(H,33,35)(H2,31,34,38)/t21-/m1/s1
InChIKeyYPXQUKVIMPKXIW-OAQYLSRUSA-N
MW544.61 g/mol
LogP3.70
Rot. Bonds12

About benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate

benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate (PubChem CID 173250399) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate
PubChem CID173250399
Molecular FormulaC30H32N4O6
Molecular Weight544.61 g/mol
Exact Mass544.23
IUPAC Namebenzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(C(=O)NCCC(=O)N[C@H](C)CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H32N4O6/c1-21(18-27(36)39-19-22-8-4-2-5-9-22)33-26(35)16-17-32-29(37)25-14-12-24(13-15-25)28(31)34-30(38)40-20-23-10-6-3-7-11-23/h2-15,21H,16-20H2,1H3,(H,32,37)(H,33,35)(H2,31,34,38)/t21-/m1/s1
InChIKeyYPXQUKVIMPKXIW-OAQYLSRUSA-N
XLogP3.70
TPSA146.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 53.70
H-Bond Donors ≤ 54
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

3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
CID 173363274
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
benzyl N-[1-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55948171
benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride
CID 156750733
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
benzyl N-(2-benzofuran-5-carboximidoyl)carbamate
CID 140970983
N-[3-(benzylamino)-3-oxopropyl]-4-(methoxymethyl)benzamide
CID 60608621
2-methoxyethyl N-(benzenecarboximidoyl)carbamate
CID 173285751
ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100
benzyl N-[(2R)-4-(benzylamino)-4-oxobutan-2-yl]carbamate
CID 102063559
methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate
CID 155487185

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate?
The IUPAC name of benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate (CID 173250399) is benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate.
What is the SMILES notation for benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate?
The canonical SMILES for benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate is [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(C(=O)NCCC(=O)N[C@H](C)CC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate?
The InChIKey is YPXQUKVIMPKXIW-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-21(18-27(36)39-19-22-8-4-2-5-9-22)33-26(35)16-17-32-29(37)25-14-12-24(13-15-25)28(31)34-30(38)40-20-23-10-6-3-7-11-23/h2-15,21H,16-20H2,1H3,(H,32,37)(H,33,35)(H2,31,34,38)/t21-/m1/s1.
What are the key properties of benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate?
benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate has a molecular weight of 544.61 g/mol, XLogP of 3.70, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate is sourced from PubChem (CID 173250399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).