ethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate

C24H27ClN4O4 — CID 10116150

IUPACethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate
SMILES[H]/N=C(\N)c1cccc(C(CC(=O)OCC)NC(=O)c2ccc(C(=O)N3CCCC3)c(Cl)c2)c1
InChIInChI=1S/C24H27ClN4O4/c1-2-33-21(30)14-20(15-6-5-7-16(12-15)22(26)27)28-23(31)17-8-9-18(19(25)13-17)24(32)29-10-3-4-11-29/h5-9,12-13,20H,2-4,10-11,14H2,1H3,(H3,26,27)(H,28,31)
InChIKeyMAWBKSLNNADNEB-UHFFFAOYSA-N
MW470.96 g/mol
LogP3.28
Rot. Bonds8

About ethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate

ethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate (PubChem CID 10116150) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is ethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate
PubChem CID10116150
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Nameethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate
SMILES[H]/N=C(\N)c1cccc(C(CC(=O)OCC)NC(=O)c2ccc(C(=O)N3CCCC3)c(Cl)c2)c1
InChIInChI=1S/C24H27ClN4O4/c1-2-33-21(30)14-20(15-6-5-7-16(12-15)22(26)27)28-23(31)17-8-9-18(19(25)13-17)24(32)29-10-3-4-11-29/h5-9,12-13,20H,2-4,10-11,14H2,1H3,(H3,26,27)(H,28,31)
InChIKeyMAWBKSLNNADNEB-UHFFFAOYSA-N
XLogP3.28
TPSA125.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate?
The IUPAC name of ethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate (CID 10116150) is ethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate is [H]/N=C(\N)c1cccc(C(CC(=O)OCC)NC(=O)c2ccc(C(=O)N3CCCC3)c(Cl)c2)c1.
What is the InChIKey of ethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate?
The InChIKey is MAWBKSLNNADNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-2-33-21(30)14-20(15-6-5-7-16(12-15)22(26)27)28-23(31)17-8-9-18(19(25)13-17)24(32)29-10-3-4-11-29/h5-9,12-13,20H,2-4,10-11,14H2,1H3,(H3,26,27)(H,28,31).
What are the key properties of ethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate?
ethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate has a molecular weight of 470.96 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate is sourced from PubChem (CID 10116150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).