ethyl 3-[[4-[3-aminopropanoyl(cyclopentyl)amino]-3-methylbenzoyl]amino]-3-(3-carbamimidoylphenyl)propanoate

C28H37N5O4 — CID 10279051

IUPACethyl 3-[[4-[3-aminopropanoyl(cyclopentyl)amino]-3-methylbenzoyl]amino]-3-(3-carbamimidoylphenyl)propanoate
SMILES[H]/N=C(\N)c1cccc(C(CC(=O)OCC)NC(=O)c2ccc(N(C(=O)CCN)C3CCCC3)c(C)c2)c1
InChIInChI=1S/C28H37N5O4/c1-3-37-26(35)17-23(19-7-6-8-20(16-19)27(30)31)32-28(36)21-11-12-24(18(2)15-21)33(25(34)13-14-29)22-9-4-5-10-22/h6-8,11-12,15-16,22-23H,3-5,9-10,13-14,17,29H2,1-2H3,(H3,30,31)(H,32,36)
InChIKeyAUAJUZWOFNOTQK-UHFFFAOYSA-N
MW507.64 g/mol
LogP3.33
Rot. Bonds11

About ethyl 3-[[4-[3-aminopropanoyl(cyclopentyl)amino]-3-methylbenzoyl]amino]-3-(3-carbamimidoylphenyl)propanoate

ethyl 3-[[4-[3-aminopropanoyl(cyclopentyl)amino]-3-methylbenzoyl]amino]-3-(3-carbamimidoylphenyl)propanoate (PubChem CID 10279051) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is ethyl 3-[[4-[3-aminopropanoyl(cyclopentyl)amino]-3-methylbenzoyl]amino]-3-(3-carbamimidoylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[3-aminopropanoyl(cyclopentyl)amino]-3-methylbenzoyl]amino]-3-(3-carbamimidoylphenyl)propanoate
PubChem CID10279051
Molecular FormulaC28H37N5O4
Molecular Weight507.64 g/mol
Exact Mass507.28
IUPAC Nameethyl 3-[[4-[3-aminopropanoyl(cyclopentyl)amino]-3-methylbenzoyl]amino]-3-(3-carbamimidoylphenyl)propanoate
SMILES[H]/N=C(\N)c1cccc(C(CC(=O)OCC)NC(=O)c2ccc(N(C(=O)CCN)C3CCCC3)c(C)c2)c1
InChIInChI=1S/C28H37N5O4/c1-3-37-26(35)17-23(19-7-6-8-20(16-19)27(30)31)32-28(36)21-11-12-24(18(2)15-21)33(25(34)13-14-29)22-9-4-5-10-22/h6-8,11-12,15-16,22-23H,3-5,9-10,13-14,17,29H2,1-2H3,(H3,30,31)(H,32,36)
InChIKeyAUAJUZWOFNOTQK-UHFFFAOYSA-N
XLogP3.33
TPSA151.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

ethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate
CID 10116150
ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride
CID 22241137
ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate
CID 18404956
N-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride
CID 22600481
ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)
CID 160941767
methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate
CID 171895560
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
ethyl 3-[(4-ethoxybenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55880256
ethyl 3-[(3-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 3534137
ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55879116
methyl 3-[3-ethoxy-1-[[5-iodo-2-(methylamino)benzoyl]amino]-3-oxopropyl]benzoate
CID 22917003
ethyl (3S)-3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310542

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[3-aminopropanoyl(cyclopentyl)amino]-3-methylbenzoyl]amino]-3-(3-carbamimidoylphenyl)propanoate?
The IUPAC name of ethyl 3-[[4-[3-aminopropanoyl(cyclopentyl)amino]-3-methylbenzoyl]amino]-3-(3-carbamimidoylphenyl)propanoate (CID 10279051) is ethyl 3-[[4-[3-aminopropanoyl(cyclopentyl)amino]-3-methylbenzoyl]amino]-3-(3-carbamimidoylphenyl)propanoate.
What is the SMILES notation for ethyl 3-[[4-[3-aminopropanoyl(cyclopentyl)amino]-3-methylbenzoyl]amino]-3-(3-carbamimidoylphenyl)propanoate?
The canonical SMILES for ethyl 3-[[4-[3-aminopropanoyl(cyclopentyl)amino]-3-methylbenzoyl]amino]-3-(3-carbamimidoylphenyl)propanoate is [H]/N=C(\N)c1cccc(C(CC(=O)OCC)NC(=O)c2ccc(N(C(=O)CCN)C3CCCC3)c(C)c2)c1.
What is the InChIKey of ethyl 3-[[4-[3-aminopropanoyl(cyclopentyl)amino]-3-methylbenzoyl]amino]-3-(3-carbamimidoylphenyl)propanoate?
The InChIKey is AUAJUZWOFNOTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-3-37-26(35)17-23(19-7-6-8-20(16-19)27(30)31)32-28(36)21-11-12-24(18(2)15-21)33(25(34)13-14-29)22-9-4-5-10-22/h6-8,11-12,15-16,22-23H,3-5,9-10,13-14,17,29H2,1-2H3,(H3,30,31)(H,32,36).
What are the key properties of ethyl 3-[[4-[3-aminopropanoyl(cyclopentyl)amino]-3-methylbenzoyl]amino]-3-(3-carbamimidoylphenyl)propanoate?
ethyl 3-[[4-[3-aminopropanoyl(cyclopentyl)amino]-3-methylbenzoyl]amino]-3-(3-carbamimidoylphenyl)propanoate has a molecular weight of 507.64 g/mol, XLogP of 3.33, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[3-aminopropanoyl(cyclopentyl)amino]-3-methylbenzoyl]amino]-3-(3-carbamimidoylphenyl)propanoate is sourced from PubChem (CID 10279051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).