N-[(5S)-5-amino-6-oxo-6-(4-sulfanylbutylamino)hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide

C31H33N3O7S — CID 102365656

IUPACN-[(5S)-5-amino-6-oxo-6-(4-sulfanylbutylamino)hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
SMILESN[C@@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NCCCCS
InChIInChI=1S/C31H33N3O7S/c32-25(29(38)34-13-3-4-14-42)5-1-2-12-33-28(37)18-6-9-22-21(15-18)30(39)41-31(22)23-10-7-19(35)16-26(23)40-27-17-20(36)8-11-24(27)31/h6-11,15-17,25,35-36,42H,1-5,12-14,32H2,(H,33,37)(H,34,38)/t25-/m0/s1
InChIKeyDZJDLDZBLQZIDS-VWLOTQADSA-N
MW591.69 g/mol
LogP3.72
Rot. Bonds11

About N-[(5S)-5-amino-6-oxo-6-(4-sulfanylbutylamino)hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide

N-[(5S)-5-amino-6-oxo-6-(4-sulfanylbutylamino)hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide (PubChem CID 102365656) has the molecular formula C31H33N3O7S and a molecular weight of 591.69 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-oxo-6-(4-sulfanylbutylamino)hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-oxo-6-(4-sulfanylbutylamino)hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
PubChem CID102365656
Molecular FormulaC31H33N3O7S
Molecular Weight591.69 g/mol
Exact Mass591.20
IUPAC NameN-[(5S)-5-amino-6-oxo-6-(4-sulfanylbutylamino)hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
SMILESN[C@@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NCCCCS
InChIInChI=1S/C31H33N3O7S/c32-25(29(38)34-13-3-4-14-42)5-1-2-12-33-28(37)18-6-9-22-21(15-18)30(39)41-31(22)23-10-7-19(35)16-26(23)40-27-17-20(36)8-11-24(27)31/h6-11,15-17,25,35-36,42H,1-5,12-14,32H2,(H,33,37)(H,34,38)/t25-/m0/s1
InChIKeyDZJDLDZBLQZIDS-VWLOTQADSA-N
XLogP3.72
TPSA160.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 53.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-amino-6-oxo-6-(4-sulfanylbutylamino)hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?
The IUPAC name of N-[(5S)-5-amino-6-oxo-6-(4-sulfanylbutylamino)hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide (CID 102365656) is N-[(5S)-5-amino-6-oxo-6-(4-sulfanylbutylamino)hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide.
What is the SMILES notation for N-[(5S)-5-amino-6-oxo-6-(4-sulfanylbutylamino)hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?
The canonical SMILES for N-[(5S)-5-amino-6-oxo-6-(4-sulfanylbutylamino)hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide is N[C@@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NCCCCS.
What is the InChIKey of N-[(5S)-5-amino-6-oxo-6-(4-sulfanylbutylamino)hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?
The InChIKey is DZJDLDZBLQZIDS-VWLOTQADSA-N. The full InChI is InChI=1S/C31H33N3O7S/c32-25(29(38)34-13-3-4-14-42)5-1-2-12-33-28(37)18-6-9-22-21(15-18)30(39)41-31(22)23-10-7-19(35)16-26(23)40-27-17-20(36)8-11-24(27)31/h6-11,15-17,25,35-36,42H,1-5,12-14,32H2,(H,33,37)(H,34,38)/t25-/m0/s1.
What are the key properties of N-[(5S)-5-amino-6-oxo-6-(4-sulfanylbutylamino)hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide?
N-[(5S)-5-amino-6-oxo-6-(4-sulfanylbutylamino)hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide has a molecular weight of 591.69 g/mol, XLogP of 3.72, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-amino-6-oxo-6-(4-sulfanylbutylamino)hexyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 102365656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).