2-[1-[(2S)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperidin-4-yl]ethyl 2,2-dimethylpropanoate

C29H47N7O7S — CID 135480418

IUPAC2-[1-[(2S)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperidin-4-yl]ethyl 2,2-dimethylpropanoate
SMILESCC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)N2CCC(CCOC(=O)C(C)(C)C)CC2)C1
InChIInChI=1S/C29H47N7O7S/c1-28(2,3)26(38)43-17-13-20-11-15-35(16-12-20)25(37)22(9-7-14-31-27(30)33-36(39)40)34-44(41,42)23-10-6-8-21-18-29(4,5)19-32-24(21)23/h6,8,10,20,22,32,34H,7,9,11-19H2,1-5H3,(H3,30,31,33)/t22-/m0/s1
InChIKeyBMDYQTFGDCPZTC-QFIPXVFZSA-N
MW637.80 g/mol
LogP2.42
Rot. Bonds12

About 2-[1-[(2S)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperidin-4-yl]ethyl 2,2-dimethylpropanoate

2-[1-[(2S)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperidin-4-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 135480418) has the molecular formula C29H47N7O7S and a molecular weight of 637.80 g/mol. Its IUPAC name is 2-[1-[(2S)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperidin-4-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[1-[(2S)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperidin-4-yl]ethyl 2,2-dimethylpropanoate
PubChem CID135480418
Molecular FormulaC29H47N7O7S
Molecular Weight637.80 g/mol
Exact Mass637.33
IUPAC Name2-[1-[(2S)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperidin-4-yl]ethyl 2,2-dimethylpropanoate
SMILESCC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)N2CCC(CCOC(=O)C(C)(C)C)CC2)C1
InChIInChI=1S/C29H47N7O7S/c1-28(2,3)26(38)43-17-13-20-11-15-35(16-12-20)25(37)22(9-7-14-31-27(30)33-36(39)40)34-44(41,42)23-10-6-8-21-18-29(4,5)19-32-24(21)23/h6,8,10,20,22,32,34H,7,9,11-19H2,1-5H3,(H3,30,31,33)/t22-/m0/s1
InChIKeyBMDYQTFGDCPZTC-QFIPXVFZSA-N
XLogP2.42
TPSA198.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.80
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze 2-[1-[(2S)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperidin-4-yl]ethyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperidin-4-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[1-[(2S)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperidin-4-yl]ethyl 2,2-dimethylpropanoate (CID 135480418) is 2-[1-[(2S)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperidin-4-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[1-[(2S)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperidin-4-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[1-[(2S)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperidin-4-yl]ethyl 2,2-dimethylpropanoate is CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)N2CCC(CCOC(=O)C(C)(C)C)CC2)C1.
What is the InChIKey of 2-[1-[(2S)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperidin-4-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is BMDYQTFGDCPZTC-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H47N7O7S/c1-28(2,3)26(38)43-17-13-20-11-15-35(16-12-20)25(37)22(9-7-14-31-27(30)33-36(39)40)34-44(41,42)23-10-6-8-21-18-29(4,5)19-32-24(21)23/h6,8,10,20,22,32,34H,7,9,11-19H2,1-5H3,(H3,30,31,33)/t22-/m0/s1.
What are the key properties of 2-[1-[(2S)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperidin-4-yl]ethyl 2,2-dimethylpropanoate?
2-[1-[(2S)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperidin-4-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 637.80 g/mol, XLogP of 2.42, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperidin-4-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 135480418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).