[(2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propyl]-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)carbamic acid

C30H24N6O7S — CID 67532558

IUPAC[(2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propyl]-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)carbamic acid
SMILESO=C(O)N(C[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc3cnccc3c2)no1
InChIInChI=1S/C30H24N6O7S/c37-30(38)35(29-15-28(33-43-29)20-5-6-21-16-31-12-11-19(21)13-20)18-23(14-22-17-32-27-4-2-1-3-26(22)27)34-44(41,42)25-9-7-24(8-10-25)36(39)40/h1-13,15-17,23,32,34H,14,18H2,(H,37,38)/t23-/m0/s1
InChIKeyHCFWGWSIXRHLSG-QHCPKHFHSA-N
MW612.62 g/mol
LogP5.35
Rot. Bonds10

About [(2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propyl]-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)carbamic acid

[(2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propyl]-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)carbamic acid (PubChem CID 67532558) has the molecular formula C30H24N6O7S and a molecular weight of 612.62 g/mol. Its IUPAC name is [(2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propyl]-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)carbamic acid.

Molecular Properties

Compound Name[(2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propyl]-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)carbamic acid
PubChem CID67532558
Molecular FormulaC30H24N6O7S
Molecular Weight612.62 g/mol
Exact Mass612.14
IUPAC Name[(2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propyl]-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)carbamic acid
SMILESO=C(O)N(C[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc3cnccc3c2)no1
InChIInChI=1S/C30H24N6O7S/c37-30(38)35(29-15-28(33-43-29)20-5-6-21-16-31-12-11-19(21)13-20)18-23(14-22-17-32-27-4-2-1-3-26(22)27)34-44(41,42)25-9-7-24(8-10-25)36(39)40/h1-13,15-17,23,32,34H,14,18H2,(H,37,38)/t23-/m0/s1
InChIKeyHCFWGWSIXRHLSG-QHCPKHFHSA-N
XLogP5.35
TPSA184.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-1-(1H-indol-3-yl)-3-[(3-isoquinolin-6-yl-1,2-oxazol-5-yl)amino]propan-2-yl]-4-nitrobenzenesulfonamide
CID 140542233
N-[1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-yl]-2-nitrobenzenesulfonamide
CID 22607282
3-(1H-indol-3-yl)-1-N-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)propane-1,2-diamine
CID 67062617
5-(1H-indol-3-ylmethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 13104106
(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
(2R)-1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-amine
CID 10194205
(2R)-N-hydroxy-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanamide
CID 10173762
2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 18979112
(2R)-3-(1H-indol-3-yl)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)propane-1,2-diamine
CID 87648295
5-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 13104110
N-hydroxy-3-(1H-indol-3-yl)-2-[[4-(4-iodophenyl)phenyl]sulfonylamino]propanamide
CID 11467131
5-fluoro-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]pyridine-3-sulfonamide
CID 97325949

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propyl]-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)carbamic acid?
The IUPAC name of [(2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propyl]-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)carbamic acid (CID 67532558) is [(2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propyl]-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)carbamic acid.
What is the SMILES notation for [(2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propyl]-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)carbamic acid?
The canonical SMILES for [(2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propyl]-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)carbamic acid is O=C(O)N(C[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc3cnccc3c2)no1.
What is the InChIKey of [(2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propyl]-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)carbamic acid?
The InChIKey is HCFWGWSIXRHLSG-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H24N6O7S/c37-30(38)35(29-15-28(33-43-29)20-5-6-21-16-31-12-11-19(21)13-20)18-23(14-22-17-32-27-4-2-1-3-26(22)27)34-44(41,42)25-9-7-24(8-10-25)36(39)40/h1-13,15-17,23,32,34H,14,18H2,(H,37,38)/t23-/m0/s1.
What are the key properties of [(2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propyl]-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)carbamic acid?
[(2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propyl]-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)carbamic acid has a molecular weight of 612.62 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propyl]-(3-isoquinolin-6-yl-1,2-oxazol-5-yl)carbamic acid is sourced from PubChem (CID 67532558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).