(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide;hydrochloride

C35H39ClN6O4S — CID 70048757

IUPAC(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3cc(OCc4ccccc4)ccc3c2)C1
InChIInChI=1S/C35H38N6O4S.ClH/c36-35(37)41-16-6-9-25(22-41)20-39-34(42)33(19-28-21-38-32-11-5-4-10-31(28)32)40-46(43,44)30-15-13-26-17-29(14-12-27(26)18-30)45-23-24-7-2-1-3-8-24;/h1-5,7-8,10-15,17-18,21,25,33,38,40H,6,9,16,19-20,22-23H2,(H3,36,37)(H,39,42);1H/t25?,33-;/m1./s1
InChIKeySYOLCVQTQSZJEZ-DLMAOAOQSA-N
MW675.26 g/mol
LogP4.93
Rot. Bonds11

About (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide;hydrochloride

(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide;hydrochloride (PubChem CID 70048757) has the molecular formula C35H39ClN6O4S and a molecular weight of 675.26 g/mol. Its IUPAC name is (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide;hydrochloride
PubChem CID70048757
Molecular FormulaC35H39ClN6O4S
Molecular Weight675.26 g/mol
Exact Mass674.24
IUPAC Name(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3cc(OCc4ccccc4)ccc3c2)C1
InChIInChI=1S/C35H38N6O4S.ClH/c36-35(37)41-16-6-9-25(22-41)20-39-34(42)33(19-28-21-38-32-11-5-4-10-31(28)32)40-46(43,44)30-15-13-26-17-29(14-12-27(26)18-30)45-23-24-7-2-1-3-8-24;/h1-5,7-8,10-15,17-18,21,25,33,38,40H,6,9,16,19-20,22-23H2,(H3,36,37)(H,39,42);1H/t25?,33-;/m1./s1
InChIKeySYOLCVQTQSZJEZ-DLMAOAOQSA-N
XLogP4.93
TPSA153.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.26
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide
CID 54242522
(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride
CID 45261837
N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-[(6-hydroxynaphthalen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 19080956
(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(4-nitrophenyl)sulfonylamino]propanamide;hydrochloride
CID 70049296
(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-1-ylsulfonylamino)propanamide;hydrochloride
CID 70046741
N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 19081080
(2R)-N-[(4-carbamimidoylmorpholin-2-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid
CID 70046872
benzyl 4-[4-[(2R)-3-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]anilino]-4-oxobutanoate;hydrochloride
CID 70081087
(2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid
CID 22848534
acetic acid;methyl (2R)-2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 160983142
ethyl 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]acetate;hydrochloride
CID 45261831
2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid
CID 57144067

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide;hydrochloride?
The IUPAC name of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide;hydrochloride (CID 70048757) is (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide;hydrochloride.
What is the SMILES notation for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide;hydrochloride?
The canonical SMILES for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide;hydrochloride is Cl.[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3cc(OCc4ccccc4)ccc3c2)C1.
What is the InChIKey of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide;hydrochloride?
The InChIKey is SYOLCVQTQSZJEZ-DLMAOAOQSA-N. The full InChI is InChI=1S/C35H38N6O4S.ClH/c36-35(37)41-16-6-9-25(22-41)20-39-34(42)33(19-28-21-38-32-11-5-4-10-31(28)32)40-46(43,44)30-15-13-26-17-29(14-12-27(26)18-30)45-23-24-7-2-1-3-8-24;/h1-5,7-8,10-15,17-18,21,25,33,38,40H,6,9,16,19-20,22-23H2,(H3,36,37)(H,39,42);1H/t25?,33-;/m1./s1.
What are the key properties of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide;hydrochloride?
(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide;hydrochloride has a molecular weight of 675.26 g/mol, XLogP of 4.93, 11 rotatable bonds, 5 hydrogen bond donors, and 5 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-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide;hydrochloride is sourced from PubChem (CID 70048757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).