4-methyl-2-[3-[(4-phenyl-1-prop-2-ynoxycyclohexa-2,4-dien-1-yl)sulfonylamino]propylamino]pentanoic acid

C24H32N2O5S — CID 175219910

IUPAC4-methyl-2-[3-[(4-phenyl-1-prop-2-ynoxycyclohexa-2,4-dien-1-yl)sulfonylamino]propylamino]pentanoic acid
SMILESC#CCOC1(S(=O)(=O)NCCCNC(CC(C)C)C(=O)O)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C24H32N2O5S/c1-4-17-31-24(13-11-21(12-14-24)20-9-6-5-7-10-20)32(29,30)26-16-8-15-25-22(23(27)28)18-19(2)3/h1,5-7,9-13,19,22,25-26H,8,14-18H2,2-3H3,(H,27,28)
InChIKeyLEIPQCMPGMYLSM-UHFFFAOYSA-N
MW460.60 g/mol
LogP2.77
Rot. Bonds13

About 4-methyl-2-[3-[(4-phenyl-1-prop-2-ynoxycyclohexa-2,4-dien-1-yl)sulfonylamino]propylamino]pentanoic acid

4-methyl-2-[3-[(4-phenyl-1-prop-2-ynoxycyclohexa-2,4-dien-1-yl)sulfonylamino]propylamino]pentanoic acid (PubChem CID 175219910) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is 4-methyl-2-[3-[(4-phenyl-1-prop-2-ynoxycyclohexa-2,4-dien-1-yl)sulfonylamino]propylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-[(4-phenyl-1-prop-2-ynoxycyclohexa-2,4-dien-1-yl)sulfonylamino]propylamino]pentanoic acid
PubChem CID175219910
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Name4-methyl-2-[3-[(4-phenyl-1-prop-2-ynoxycyclohexa-2,4-dien-1-yl)sulfonylamino]propylamino]pentanoic acid
SMILESC#CCOC1(S(=O)(=O)NCCCNC(CC(C)C)C(=O)O)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C24H32N2O5S/c1-4-17-31-24(13-11-21(12-14-24)20-9-6-5-7-10-20)32(29,30)26-16-8-15-25-22(23(27)28)18-19(2)3/h1,5-7,9-13,19,22,25-26H,8,14-18H2,2-3H3,(H,27,28)
InChIKeyLEIPQCMPGMYLSM-UHFFFAOYSA-N
XLogP2.77
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[(4-phenyl-1-prop-2-ynoxycyclohexa-2,4-dien-1-yl)sulfonylamino]propylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-[(4-phenyl-1-prop-2-ynoxycyclohexa-2,4-dien-1-yl)sulfonylamino]propylamino]pentanoic acid (CID 175219910) is 4-methyl-2-[3-[(4-phenyl-1-prop-2-ynoxycyclohexa-2,4-dien-1-yl)sulfonylamino]propylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-[(4-phenyl-1-prop-2-ynoxycyclohexa-2,4-dien-1-yl)sulfonylamino]propylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-[(4-phenyl-1-prop-2-ynoxycyclohexa-2,4-dien-1-yl)sulfonylamino]propylamino]pentanoic acid is C#CCOC1(S(=O)(=O)NCCCNC(CC(C)C)C(=O)O)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 4-methyl-2-[3-[(4-phenyl-1-prop-2-ynoxycyclohexa-2,4-dien-1-yl)sulfonylamino]propylamino]pentanoic acid?
The InChIKey is LEIPQCMPGMYLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-4-17-31-24(13-11-21(12-14-24)20-9-6-5-7-10-20)32(29,30)26-16-8-15-25-22(23(27)28)18-19(2)3/h1,5-7,9-13,19,22,25-26H,8,14-18H2,2-3H3,(H,27,28).
What are the key properties of 4-methyl-2-[3-[(4-phenyl-1-prop-2-ynoxycyclohexa-2,4-dien-1-yl)sulfonylamino]propylamino]pentanoic acid?
4-methyl-2-[3-[(4-phenyl-1-prop-2-ynoxycyclohexa-2,4-dien-1-yl)sulfonylamino]propylamino]pentanoic acid has a molecular weight of 460.60 g/mol, XLogP of 2.77, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[(4-phenyl-1-prop-2-ynoxycyclohexa-2,4-dien-1-yl)sulfonylamino]propylamino]pentanoic acid is sourced from PubChem (CID 175219910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).