2-[(E)-[[3-[2-[[(Z)-8-aminoundec-7-enoyl]amino]ethylcarbamoyl]-1,2-dihydropyridin-6-yl]amino]methyliminomethyl]benzenesulfonic acid

C27H40N6O5S — CID 143014742

IUPAC2-[(E)-[[3-[2-[[(Z)-8-aminoundec-7-enoyl]amino]ethylcarbamoyl]-1,2-dihydropyridin-6-yl]amino]methyliminomethyl]benzenesulfonic acid
SMILESCCC/C(N)=C/CCCCCC(=O)NCCNC(=O)C1=CC=C(NC/N=C/c2ccccc2S(=O)(=O)O)NC1
InChIInChI=1S/C27H40N6O5S/c1-2-9-23(28)11-5-3-4-6-13-26(34)30-16-17-31-27(35)22-14-15-25(32-19-22)33-20-29-18-21-10-7-8-12-24(21)39(36,37)38/h7-8,10-12,14-15,18,32-33H,2-6,9,13,16-17,19-20,28H2,1H3,(H,30,34)(H,31,35)(H,36,37,38)/b23-11-,29-18+
InChIKeyYPXOZLNNSDZVCF-WYCKEFRSSA-N
MW560.72 g/mol
LogP2.10
Rot. Bonds17

About 2-[(E)-[[3-[2-[[(Z)-8-aminoundec-7-enoyl]amino]ethylcarbamoyl]-1,2-dihydropyridin-6-yl]amino]methyliminomethyl]benzenesulfonic acid

2-[(E)-[[3-[2-[[(Z)-8-aminoundec-7-enoyl]amino]ethylcarbamoyl]-1,2-dihydropyridin-6-yl]amino]methyliminomethyl]benzenesulfonic acid (PubChem CID 143014742) has the molecular formula C27H40N6O5S and a molecular weight of 560.72 g/mol. Its IUPAC name is 2-[(E)-[[3-[2-[[(Z)-8-aminoundec-7-enoyl]amino]ethylcarbamoyl]-1,2-dihydropyridin-6-yl]amino]methyliminomethyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-[[3-[2-[[(Z)-8-aminoundec-7-enoyl]amino]ethylcarbamoyl]-1,2-dihydropyridin-6-yl]amino]methyliminomethyl]benzenesulfonic acid
PubChem CID143014742
Molecular FormulaC27H40N6O5S
Molecular Weight560.72 g/mol
Exact Mass560.28
IUPAC Name2-[(E)-[[3-[2-[[(Z)-8-aminoundec-7-enoyl]amino]ethylcarbamoyl]-1,2-dihydropyridin-6-yl]amino]methyliminomethyl]benzenesulfonic acid
SMILESCCC/C(N)=C/CCCCCC(=O)NCCNC(=O)C1=CC=C(NC/N=C/c2ccccc2S(=O)(=O)O)NC1
InChIInChI=1S/C27H40N6O5S/c1-2-9-23(28)11-5-3-4-6-13-26(34)30-16-17-31-27(35)22-14-15-25(32-19-22)33-20-29-18-21-10-7-8-12-24(21)39(36,37)38/h7-8,10-12,14-15,18,32-33H,2-6,9,13,16-17,19-20,28H2,1H3,(H,30,34)(H,31,35)(H,36,37,38)/b23-11-,29-18+
InChIKeyYPXOZLNNSDZVCF-WYCKEFRSSA-N
XLogP2.10
TPSA175.01 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 52.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[3-[2-[[(Z)-8-aminoundec-7-enoyl]amino]ethylcarbamoyl]-1,2-dihydropyridin-6-yl]amino]methyliminomethyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-[[3-[2-[[(Z)-8-aminoundec-7-enoyl]amino]ethylcarbamoyl]-1,2-dihydropyridin-6-yl]amino]methyliminomethyl]benzenesulfonic acid (CID 143014742) is 2-[(E)-[[3-[2-[[(Z)-8-aminoundec-7-enoyl]amino]ethylcarbamoyl]-1,2-dihydropyridin-6-yl]amino]methyliminomethyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-[[3-[2-[[(Z)-8-aminoundec-7-enoyl]amino]ethylcarbamoyl]-1,2-dihydropyridin-6-yl]amino]methyliminomethyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-[[3-[2-[[(Z)-8-aminoundec-7-enoyl]amino]ethylcarbamoyl]-1,2-dihydropyridin-6-yl]amino]methyliminomethyl]benzenesulfonic acid is CCC/C(N)=C/CCCCCC(=O)NCCNC(=O)C1=CC=C(NC/N=C/c2ccccc2S(=O)(=O)O)NC1.
What is the InChIKey of 2-[(E)-[[3-[2-[[(Z)-8-aminoundec-7-enoyl]amino]ethylcarbamoyl]-1,2-dihydropyridin-6-yl]amino]methyliminomethyl]benzenesulfonic acid?
The InChIKey is YPXOZLNNSDZVCF-WYCKEFRSSA-N. The full InChI is InChI=1S/C27H40N6O5S/c1-2-9-23(28)11-5-3-4-6-13-26(34)30-16-17-31-27(35)22-14-15-25(32-19-22)33-20-29-18-21-10-7-8-12-24(21)39(36,37)38/h7-8,10-12,14-15,18,32-33H,2-6,9,13,16-17,19-20,28H2,1H3,(H,30,34)(H,31,35)(H,36,37,38)/b23-11-,29-18+.
What are the key properties of 2-[(E)-[[3-[2-[[(Z)-8-aminoundec-7-enoyl]amino]ethylcarbamoyl]-1,2-dihydropyridin-6-yl]amino]methyliminomethyl]benzenesulfonic acid?
2-[(E)-[[3-[2-[[(Z)-8-aminoundec-7-enoyl]amino]ethylcarbamoyl]-1,2-dihydropyridin-6-yl]amino]methyliminomethyl]benzenesulfonic acid has a molecular weight of 560.72 g/mol, XLogP of 2.10, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[3-[2-[[(Z)-8-aminoundec-7-enoyl]amino]ethylcarbamoyl]-1,2-dihydropyridin-6-yl]amino]methyliminomethyl]benzenesulfonic acid is sourced from PubChem (CID 143014742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).