(E)-6-[3-[(N-benzoyl-N'-cyclopentylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C30H32N4O3 — CID 10601327

IUPAC(E)-6-[3-[(N-benzoyl-N'-cyclopentylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESO=C(O)CCC/C=C(/c1cccnc1)c1cccc(N/C(=N/C2CCCC2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C30H32N4O3/c35-28(36)18-7-6-17-27(24-13-9-19-31-21-24)23-12-8-16-26(20-23)33-30(32-25-14-4-5-15-25)34-29(37)22-10-2-1-3-11-22/h1-3,8-13,16-17,19-21,25H,4-7,14-15,18H2,(H,35,36)(H2,32,33,34,37)/b27-17+
InChIKeySRGNPNSJCLBDOM-WPWMEQJKSA-N
MW496.61 g/mol
LogP5.91
Rot. Bonds9

About (E)-6-[3-[(N-benzoyl-N'-cyclopentylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

(E)-6-[3-[(N-benzoyl-N'-cyclopentylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 10601327) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is (E)-6-[3-[(N-benzoyl-N'-cyclopentylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[(N-benzoyl-N'-cyclopentylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID10601327
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name(E)-6-[3-[(N-benzoyl-N'-cyclopentylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESO=C(O)CCC/C=C(/c1cccnc1)c1cccc(N/C(=N/C2CCCC2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C30H32N4O3/c35-28(36)18-7-6-17-27(24-13-9-19-31-21-24)23-12-8-16-26(20-23)33-30(32-25-14-4-5-15-25)34-29(37)22-10-2-1-3-11-22/h1-3,8-13,16-17,19-21,25H,4-7,14-15,18H2,(H,35,36)(H2,32,33,34,37)/b27-17+
InChIKeySRGNPNSJCLBDOM-WPWMEQJKSA-N
XLogP5.91
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-[(N-benzoyl-N'-cyclopentylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[3-[(N-benzoyl-N'-cyclopentylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 10601327) is (E)-6-[3-[(N-benzoyl-N'-cyclopentylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[(N-benzoyl-N'-cyclopentylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[(N-benzoyl-N'-cyclopentylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is O=C(O)CCC/C=C(/c1cccnc1)c1cccc(N/C(=N/C2CCCC2)NC(=O)c2ccccc2)c1.
What is the InChIKey of (E)-6-[3-[(N-benzoyl-N'-cyclopentylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is SRGNPNSJCLBDOM-WPWMEQJKSA-N. The full InChI is InChI=1S/C30H32N4O3/c35-28(36)18-7-6-17-27(24-13-9-19-31-21-24)23-12-8-16-26(20-23)33-30(32-25-14-4-5-15-25)34-29(37)22-10-2-1-3-11-22/h1-3,8-13,16-17,19-21,25H,4-7,14-15,18H2,(H,35,36)(H2,32,33,34,37)/b27-17+.
What are the key properties of (E)-6-[3-[(N-benzoyl-N'-cyclopentylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[3-[(N-benzoyl-N'-cyclopentylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 496.61 g/mol, XLogP of 5.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[(N-benzoyl-N'-cyclopentylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 10601327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).