ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C26H34N4O5 — CID 15391507

IUPACethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILES[H]/N=C(\N)c1ccc(CCCCNC(=O)[C@@H](CCC(=O)OCC)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H34N4O5/c1-2-34-23(31)16-15-22(30-26(33)35-18-20-9-4-3-5-10-20)25(32)29-17-7-6-8-19-11-13-21(14-12-19)24(27)28/h3-5,9-14,22H,2,6-8,15-18H2,1H3,(H3,27,28)(H,29,32)(H,30,33)/t22-/m1/s1
InChIKeyDCJNEWNHPQRRRU-JOCHJYFZSA-N
MW482.58 g/mol
LogP3.05
Rot. Bonds14

About ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 15391507) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID15391507
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Nameethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILES[H]/N=C(\N)c1ccc(CCCCNC(=O)[C@@H](CCC(=O)OCC)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H34N4O5/c1-2-34-23(31)16-15-22(30-26(33)35-18-20-9-4-3-5-10-20)25(32)29-17-7-6-8-19-11-13-21(14-12-19)24(27)28/h3-5,9-14,22H,2,6-8,15-18H2,1H3,(H3,27,28)(H,29,32)(H,30,33)/t22-/m1/s1
InChIKeyDCJNEWNHPQRRRU-JOCHJYFZSA-N
XLogP3.05
TPSA143.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate 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

(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 57314577
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
ethyl (4R)-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 170561260
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid
CID 15391511
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 15391507) is ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is [H]/N=C(\N)c1ccc(CCCCNC(=O)[C@@H](CCC(=O)OCC)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is DCJNEWNHPQRRRU-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-2-34-23(31)16-15-22(30-26(33)35-18-20-9-4-3-5-10-20)25(32)29-17-7-6-8-19-11-13-21(14-12-19)24(27)28/h3-5,9-14,22H,2,6-8,15-18H2,1H3,(H3,27,28)(H,29,32)(H,30,33)/t22-/m1/s1.
What are the key properties of ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 482.58 g/mol, XLogP of 3.05, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 15391507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).