6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-oxo-2-phenylchromen-6-yl)oxycarbonylamino]hexanoic acid

C30H34N2O7S2 — CID 89181450

IUPAC6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-oxo-2-phenylchromen-6-yl)oxycarbonylamino]hexanoic acid
SMILESO=C(CCCC[C@@H]1CCSS1)NCCCCC(NC(=O)Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1)C(=O)O
InChIInChI=1S/C30H34N2O7S2/c33-25-19-27(20-8-2-1-3-9-20)39-26-14-13-21(18-23(25)26)38-30(37)32-24(29(35)36)11-6-7-16-31-28(34)12-5-4-10-22-15-17-40-41-22/h1-3,8-9,13-14,18-19,22,24H,4-7,10-12,15-17H2,(H,31,34)(H,32,37)(H,35,36)/t22-,24?/m1/s1
InChIKeyHWEFIRQQRPVVEW-LETIRJCYSA-N
MW598.74 g/mol
LogP6.00
Rot. Bonds14

About 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-oxo-2-phenylchromen-6-yl)oxycarbonylamino]hexanoic acid

6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-oxo-2-phenylchromen-6-yl)oxycarbonylamino]hexanoic acid (PubChem CID 89181450) has the molecular formula C30H34N2O7S2 and a molecular weight of 598.74 g/mol. Its IUPAC name is 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-oxo-2-phenylchromen-6-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-oxo-2-phenylchromen-6-yl)oxycarbonylamino]hexanoic acid
PubChem CID89181450
Molecular FormulaC30H34N2O7S2
Molecular Weight598.74 g/mol
Exact Mass598.18
IUPAC Name6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-oxo-2-phenylchromen-6-yl)oxycarbonylamino]hexanoic acid
SMILESO=C(CCCC[C@@H]1CCSS1)NCCCCC(NC(=O)Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1)C(=O)O
InChIInChI=1S/C30H34N2O7S2/c33-25-19-27(20-8-2-1-3-9-20)39-26-14-13-21(18-23(25)26)38-30(37)32-24(29(35)36)11-6-7-16-31-28(34)12-5-4-10-22-15-17-40-41-22/h1-3,8-9,13-14,18-19,22,24H,4-7,10-12,15-17H2,(H,31,34)(H,32,37)(H,35,36)/t22-,24?/m1/s1
InChIKeyHWEFIRQQRPVVEW-LETIRJCYSA-N
XLogP6.00
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-oxo-2-phenylchromen-6-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-oxo-2-phenylchromen-6-yl)oxycarbonylamino]hexanoic acid (CID 89181450) is 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-oxo-2-phenylchromen-6-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-oxo-2-phenylchromen-6-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-oxo-2-phenylchromen-6-yl)oxycarbonylamino]hexanoic acid is O=C(CCCC[C@@H]1CCSS1)NCCCCC(NC(=O)Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1)C(=O)O.
What is the InChIKey of 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-oxo-2-phenylchromen-6-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is HWEFIRQQRPVVEW-LETIRJCYSA-N. The full InChI is InChI=1S/C30H34N2O7S2/c33-25-19-27(20-8-2-1-3-9-20)39-26-14-13-21(18-23(25)26)38-30(37)32-24(29(35)36)11-6-7-16-31-28(34)12-5-4-10-22-15-17-40-41-22/h1-3,8-9,13-14,18-19,22,24H,4-7,10-12,15-17H2,(H,31,34)(H,32,37)(H,35,36)/t22-,24?/m1/s1.
What are the key properties of 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-oxo-2-phenylchromen-6-yl)oxycarbonylamino]hexanoic acid?
6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-oxo-2-phenylchromen-6-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 598.74 g/mol, XLogP of 6.00, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-2-[(4-oxo-2-phenylchromen-6-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 89181450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).