(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride

C28H33ClN6O3S — CID 45261837

IUPAC(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C28H32N6O3S.ClH/c29-28(30)34-13-5-6-19(18-34)16-32-27(35)26(15-22-17-31-25-10-4-3-9-24(22)25)33-38(36,37)23-12-11-20-7-1-2-8-21(20)14-23;/h1-4,7-12,14,17,19,26,31,33H,5-6,13,15-16,18H2,(H3,29,30)(H,32,35);1H/t19?,26-;/m1./s1
InChIKeyHVLSJACRSUDQQE-ZMAGUBGDSA-N
MW569.13 g/mol
LogP3.35
Rot. Bonds8

About (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride

(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride (PubChem CID 45261837) has the molecular formula C28H33ClN6O3S and a molecular weight of 569.13 g/mol. Its IUPAC name is (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride
PubChem CID45261837
Molecular FormulaC28H33ClN6O3S
Molecular Weight569.13 g/mol
Exact Mass568.20
IUPAC Name(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C28H32N6O3S.ClH/c29-28(30)34-13-5-6-19(18-34)16-32-27(35)26(15-22-17-31-25-10-4-3-9-24(22)25)33-38(36,37)23-12-11-20-7-1-2-8-21(20)14-23;/h1-4,7-12,14,17,19,26,31,33H,5-6,13,15-16,18H2,(H3,29,30)(H,32,35);1H/t19?,26-;/m1./s1
InChIKeyHVLSJACRSUDQQE-ZMAGUBGDSA-N
XLogP3.35
TPSA144.17 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.13
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(S)-N-[(R)-1-Formyl-2-(1H-indol-3-yl)-ethyl]-3-methyl-2-(naphthalene-1-sulfonylamino)-butyramide
CID 44357044
NapSul-Ile-Trp-CHO
CID 6610323
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[(4-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 9938800
1-Naphthalenylsulfonyl-Ile-Trp-aldehyde
CID 9957276
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(7-sulfamoyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-methylpropanamide
CID 44336192
US8569313, Inhibitor 13
CID 44569891
4-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 3889008
3-(1H-indol-3-yl)-1-[4-(phenylsulfonyl)piperazin-1-yl]propan-1-one
CID 7661824
(R)-2-(Biphenyl-4-sulfonylamino)-N-hydroxy-3-(1H-indol-3-yl)-propionamide
CID 10670529
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 16573308
4-chloro-N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 25340624
2-amino-N-[(2R)-1-[7-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 44336205

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride?
The IUPAC name of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride (CID 45261837) is (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride.
What is the SMILES notation for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride?
The canonical SMILES for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride is Cl.[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3ccccc3c2)C1.
What is the InChIKey of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride?
The InChIKey is HVLSJACRSUDQQE-ZMAGUBGDSA-N. The full InChI is InChI=1S/C28H32N6O3S.ClH/c29-28(30)34-13-5-6-19(18-34)16-32-27(35)26(15-22-17-31-25-10-4-3-9-24(22)25)33-38(36,37)23-12-11-20-7-1-2-8-21(20)14-23;/h1-4,7-12,14,17,19,26,31,33H,5-6,13,15-16,18H2,(H3,29,30)(H,32,35);1H/t19?,26-;/m1./s1.
What are the key properties of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride?
(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride has a molecular weight of 569.13 g/mol, XLogP of 3.35, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride is sourced from PubChem (CID 45261837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).