2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine

C20H32N6O3S — CID 10599067

IUPAC2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine
SMILESCC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCCC2)C1
InChIInChI=1S/C20H32N6O3S/c1-14-12-15-6-4-8-17(18(15)24-13-14)30(28,29)25-16(7-5-9-23-20(21)22)19(27)26-10-2-3-11-26/h4,6,8,14,16,24-25H,2-3,5,7,9-13H2,1H3,(H4,21,22,23)/t14?,16-/m0/s1
InChIKeyQRUHATKTTXZGEA-WMCAAGNKSA-N
MW436.58 g/mol
LogP0.61
Rot. Bonds8

About 2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine

2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine (PubChem CID 10599067) has the molecular formula C20H32N6O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine
PubChem CID10599067
Molecular FormulaC20H32N6O3S
Molecular Weight436.58 g/mol
Exact Mass436.23
IUPAC Name2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine
SMILESCC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCCC2)C1
InChIInChI=1S/C20H32N6O3S/c1-14-12-15-6-4-8-17(18(15)24-13-14)30(28,29)25-16(7-5-9-23-20(21)22)19(27)26-10-2-3-11-26/h4,6,8,14,16,24-25H,2-3,5,7,9-13H2,1H3,(H4,21,22,23)/t14?,16-/m0/s1
InChIKeyQRUHATKTTXZGEA-WMCAAGNKSA-N
XLogP0.61
TPSA142.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine?
The IUPAC name of 2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine (CID 10599067) is 2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine.
What is the SMILES notation for 2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine?
The canonical SMILES for 2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine is CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCCC2)C1.
What is the InChIKey of 2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine?
The InChIKey is QRUHATKTTXZGEA-WMCAAGNKSA-N. The full InChI is InChI=1S/C20H32N6O3S/c1-14-12-15-6-4-8-17(18(15)24-13-14)30(28,29)25-16(7-5-9-23-20(21)22)19(27)26-10-2-3-11-26/h4,6,8,14,16,24-25H,2-3,5,7,9-13H2,1H3,(H4,21,22,23)/t14?,16-/m0/s1.
What are the key properties of 2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine?
2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine has a molecular weight of 436.58 g/mol, XLogP of 0.61, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine is sourced from PubChem (CID 10599067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).