2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine

C22H36N6O4S — CID 10719537

IUPAC2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine
SMILESCC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H](CO)C2)C1
InChIInChI=1S/C22H36N6O4S/c1-15-11-17-6-2-8-19(20(17)26-12-15)33(31,32)27-18(7-3-9-25-22(23)24)21(30)28-10-4-5-16(13-28)14-29/h2,6,8,15-16,18,26-27,29H,3-5,7,9-14H2,1H3,(H4,23,24,25)/t15?,16-,18-/m0/s1
InChIKeyUZNQGSNEUKICQP-YLGOGADGSA-N
MW480.64 g/mol
LogP0.22
Rot. Bonds9

About 2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine

2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine (PubChem CID 10719537) has the molecular formula C22H36N6O4S and a molecular weight of 480.64 g/mol. Its IUPAC name is 2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine
PubChem CID10719537
Molecular FormulaC22H36N6O4S
Molecular Weight480.64 g/mol
Exact Mass480.25
IUPAC Name2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine
SMILESCC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H](CO)C2)C1
InChIInChI=1S/C22H36N6O4S/c1-15-11-17-6-2-8-19(20(17)26-12-15)33(31,32)27-18(7-3-9-25-22(23)24)21(30)28-10-4-5-16(13-28)14-29/h2,6,8,15-16,18,26-27,29H,3-5,7,9-14H2,1H3,(H4,23,24,25)/t15?,16-,18-/m0/s1
InChIKeyUZNQGSNEUKICQP-YLGOGADGSA-N
XLogP0.22
TPSA163.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine with MolForge

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

Launch Full Analysis

Related Compounds

2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine
CID 10599067
6-[4-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperazin-1-yl]hexanoic acid
CID 70089396
6-[4-[5-(diaminomethylideneamino)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]piperazin-1-yl]hexanoic acid
CID 70089395
(2S,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 6321206
(2S,4S)-1-[(2R)-5-(diaminomethylideneamino)-2-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 93289040
(2S,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid;hydrate
CID 139025532
N-[5-hydroxy-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
CID 19012990
(3S)-N-[5-iodo-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
CID 70051391
N-[2-[1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]piperidin-4-yl]ethyl]-3-diethoxyphosphorylpropanamide
CID 10604617
2-[(4S)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-4-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine
CID 10673722
(2R,4R)-1-[5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentyl]-4-methylpiperidine-2-carboxylic acid;hydrate
CID 175137019
3-methyl-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-5-(pyridin-2-ylamino)pentan-2-yl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide
CID 54139917

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine?
The IUPAC name of 2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine (CID 10719537) is 2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine.
What is the SMILES notation for 2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine?
The canonical SMILES for 2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine is CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H](CO)C2)C1.
What is the InChIKey of 2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine?
The InChIKey is UZNQGSNEUKICQP-YLGOGADGSA-N. The full InChI is InChI=1S/C22H36N6O4S/c1-15-11-17-6-2-8-19(20(17)26-12-15)33(31,32)27-18(7-3-9-25-22(23)24)21(30)28-10-4-5-16(13-28)14-29/h2,6,8,15-16,18,26-27,29H,3-5,7,9-14H2,1H3,(H4,23,24,25)/t15?,16-,18-/m0/s1.
What are the key properties of 2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine?
2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine has a molecular weight of 480.64 g/mol, XLogP of 0.22, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine is sourced from PubChem (CID 10719537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).