5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid;7-anilino-7-sulfanylideneheptanoic acid

C27H34N4O6S2 — CID 159206548

IUPAC5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid;7-anilino-7-sulfanylideneheptanoic acid
SMILESNC(=O)CC(=O)NN(C(=S)CCCC(=O)O)c1ccccc1.O=C(O)CCCCCC(=S)Nc1ccccc1
InChIInChI=1S/C14H17N3O4S.C13H17NO2S/c15-11(18)9-12(19)16-17(10-5-2-1-3-6-10)13(22)7-4-8-14(20)21;15-13(16)10-6-2-5-9-12(17)14-11-7-3-1-4-8-11/h1-3,5-6H,4,7-9H2,(H2,15,18)(H,16,19)(H,20,21);1,3-4,7-8H,2,5-6,9-10H2,(H,14,17)(H,15,16)
InChIKeyKPYNEDAHJOKIFW-UHFFFAOYSA-N
MW574.73 g/mol
LogP4.44
Rot. Bonds14

About 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid;7-anilino-7-sulfanylideneheptanoic acid

5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid;7-anilino-7-sulfanylideneheptanoic acid (PubChem CID 159206548) has the molecular formula C27H34N4O6S2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid;7-anilino-7-sulfanylideneheptanoic acid.

Molecular Properties

Compound Name5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid;7-anilino-7-sulfanylideneheptanoic acid
PubChem CID159206548
Molecular FormulaC27H34N4O6S2
Molecular Weight574.73 g/mol
Exact Mass574.19
IUPAC Name5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid;7-anilino-7-sulfanylideneheptanoic acid
SMILESNC(=O)CC(=O)NN(C(=S)CCCC(=O)O)c1ccccc1.O=C(O)CCCCCC(=S)Nc1ccccc1
InChIInChI=1S/C14H17N3O4S.C13H17NO2S/c15-11(18)9-12(19)16-17(10-5-2-1-3-6-10)13(22)7-4-8-14(20)21;15-13(16)10-6-2-5-9-12(17)14-11-7-3-1-4-8-11/h1-3,5-6H,4,7-9H2,(H2,15,18)(H,16,19)(H,20,21);1,3-4,7-8H,2,5-6,9-10H2,(H,14,17)(H,15,16)
InChIKeyKPYNEDAHJOKIFW-UHFFFAOYSA-N
XLogP4.44
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.73
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid;7-anilino-7-sulfanylideneheptanoic acid?
The IUPAC name of 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid;7-anilino-7-sulfanylideneheptanoic acid (CID 159206548) is 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid;7-anilino-7-sulfanylideneheptanoic acid.
What is the SMILES notation for 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid;7-anilino-7-sulfanylideneheptanoic acid?
The canonical SMILES for 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid;7-anilino-7-sulfanylideneheptanoic acid is NC(=O)CC(=O)NN(C(=S)CCCC(=O)O)c1ccccc1.O=C(O)CCCCCC(=S)Nc1ccccc1.
What is the InChIKey of 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid;7-anilino-7-sulfanylideneheptanoic acid?
The InChIKey is KPYNEDAHJOKIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S.C13H17NO2S/c15-11(18)9-12(19)16-17(10-5-2-1-3-6-10)13(22)7-4-8-14(20)21;15-13(16)10-6-2-5-9-12(17)14-11-7-3-1-4-8-11/h1-3,5-6H,4,7-9H2,(H2,15,18)(H,16,19)(H,20,21);1,3-4,7-8H,2,5-6,9-10H2,(H,14,17)(H,15,16).
What are the key properties of 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid;7-anilino-7-sulfanylideneheptanoic acid?
5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid;7-anilino-7-sulfanylideneheptanoic acid has a molecular weight of 574.73 g/mol, XLogP of 4.44, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-[(3-amino-3-oxopropanoyl)amino]anilino)-5-sulfanylidenepentanoic acid;7-anilino-7-sulfanylideneheptanoic acid is sourced from PubChem (CID 159206548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).