(2S)-5-amino-5-oxo-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentanoate

C16H14N3O6S- — CID 9403890

IUPAC(2S)-5-amino-5-oxo-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentanoate
SMILESNC(=O)CC[C@H](NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)C(=O)[O-]
InChIInChI=1S/C16H15N3O6S/c17-13(20)7-5-11(16(22)23)19-26(24,25)12-6-4-10-14-8(12)2-1-3-9(14)15(21)18-10/h1-4,6,11,19H,5,7H2,(H2,17,20)(H,18,21)(H,22,23)/p-1/t11-/m0/s1
InChIKeyGFRFUPYTYXMHCA-NSHDSACASA-M
MW376.37 g/mol
LogP-0.93
Rot. Bonds7

About (2S)-5-amino-5-oxo-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentanoate

(2S)-5-amino-5-oxo-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentanoate (PubChem CID 9403890) has the molecular formula C16H14N3O6S- and a molecular weight of 376.37 g/mol. Its IUPAC name is (2S)-5-amino-5-oxo-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentanoate.

Molecular Properties

Compound Name(2S)-5-amino-5-oxo-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentanoate
PubChem CID9403890
Molecular FormulaC16H14N3O6S-
Molecular Weight376.37 g/mol
Exact Mass376.06
IUPAC Name(2S)-5-amino-5-oxo-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentanoate
SMILESNC(=O)CC[C@H](NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)C(=O)[O-]
InChIInChI=1S/C16H15N3O6S/c17-13(20)7-5-11(16(22)23)19-26(24,25)12-6-4-10-14-8(12)2-1-3-9(14)15(21)18-10/h1-4,6,11,19H,5,7H2,(H2,17,20)(H,18,21)(H,22,23)/p-1/t11-/m0/s1
InChIKeyGFRFUPYTYXMHCA-NSHDSACASA-M
XLogP-0.93
TPSA158.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-5-oxo-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentanoate?
The IUPAC name of (2S)-5-amino-5-oxo-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentanoate (CID 9403890) is (2S)-5-amino-5-oxo-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentanoate.
What is the SMILES notation for (2S)-5-amino-5-oxo-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentanoate?
The canonical SMILES for (2S)-5-amino-5-oxo-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentanoate is NC(=O)CC[C@H](NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)C(=O)[O-].
What is the InChIKey of (2S)-5-amino-5-oxo-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentanoate?
The InChIKey is GFRFUPYTYXMHCA-NSHDSACASA-M. The full InChI is InChI=1S/C16H15N3O6S/c17-13(20)7-5-11(16(22)23)19-26(24,25)12-6-4-10-14-8(12)2-1-3-9(14)15(21)18-10/h1-4,6,11,19H,5,7H2,(H2,17,20)(H,18,21)(H,22,23)/p-1/t11-/m0/s1.
What are the key properties of (2S)-5-amino-5-oxo-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentanoate?
(2S)-5-amino-5-oxo-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentanoate has a molecular weight of 376.37 g/mol, XLogP of -0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-5-oxo-2-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]pentanoate is sourced from PubChem (CID 9403890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).