2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid

C25H32N4O5S — CID 18367076

IUPAC2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(N(CC(=O)O)S(=O)(=O)CCCC)ccc32)cc1
InChIInChI=1S/C25H32N4O5S/c1-2-3-15-35(33,34)29(17-24(31)32)21-11-12-22-20(16-21)5-4-14-28(22)23(30)13-8-18-6-9-19(10-7-18)25(26)27/h6-7,9-12,16H,2-5,8,13-15,17H2,1H3,(H3,26,27)(H,31,32)
InChIKeyYGCASUUDGYQZMT-UHFFFAOYSA-N
MW500.62 g/mol
LogP2.90
Rot. Bonds11

About 2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid

2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid (PubChem CID 18367076) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid
PubChem CID18367076
Molecular FormulaC25H32N4O5S
Molecular Weight500.62 g/mol
Exact Mass500.21
IUPAC Name2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(N(CC(=O)O)S(=O)(=O)CCCC)ccc32)cc1
InChIInChI=1S/C25H32N4O5S/c1-2-3-15-35(33,34)29(17-24(31)32)21-11-12-22-20(16-21)5-4-14-28(22)23(30)13-8-18-6-9-19(10-7-18)25(26)27/h6-7,9-12,16H,2-5,8,13-15,17H2,1H3,(H3,26,27)(H,31,32)
InChIKeyYGCASUUDGYQZMT-UHFFFAOYSA-N
XLogP2.90
TPSA144.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 52.90
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 2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid?
The IUPAC name of 2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid (CID 18367076) is 2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid.
What is the SMILES notation for 2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid?
The canonical SMILES for 2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid is [H]/N=C(\N)c1ccc(CCC(=O)N2CCCc3cc(N(CC(=O)O)S(=O)(=O)CCCC)ccc32)cc1.
What is the InChIKey of 2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid?
The InChIKey is YGCASUUDGYQZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-2-3-15-35(33,34)29(17-24(31)32)21-11-12-22-20(16-21)5-4-14-28(22)23(30)13-8-18-6-9-19(10-7-18)25(26)27/h6-7,9-12,16H,2-5,8,13-15,17H2,1H3,(H3,26,27)(H,31,32).
What are the key properties of 2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid?
2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid has a molecular weight of 500.62 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butylsulfonyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]acetic acid is sourced from PubChem (CID 18367076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).