2-amino-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(naphthalen-2-ylsulfonylamino)butanamide;dihydrochloride

C20H30Cl2N6O3S — CID 67725419

IUPAC2-amino-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(naphthalen-2-ylsulfonylamino)butanamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCC[C@@H](CC(NS(=O)(=O)c2ccc3ccccc3c2)C(N)C(N)=O)C1
InChIInChI=1S/C20H28N6O3S.2ClH/c21-18(19(22)27)17(10-13-4-3-9-26(12-13)20(23)24)25-30(28,29)16-8-7-14-5-1-2-6-15(14)11-16;;/h1-2,5-8,11,13,17-18,25H,3-4,9-10,12,21H2,(H2,22,27)(H3,23,24);2*1H/t13-,17?,18?;;/m0../s1
InChIKeyAPNPUGHEBFGDDJ-QQNXEVTRSA-N
MW505.47 g/mol
LogP1.14
Rot. Bonds7

About 2-amino-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(naphthalen-2-ylsulfonylamino)butanamide;dihydrochloride

2-amino-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(naphthalen-2-ylsulfonylamino)butanamide;dihydrochloride (PubChem CID 67725419) has the molecular formula C20H30Cl2N6O3S and a molecular weight of 505.47 g/mol. Its IUPAC name is 2-amino-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(naphthalen-2-ylsulfonylamino)butanamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(naphthalen-2-ylsulfonylamino)butanamide;dihydrochloride
PubChem CID67725419
Molecular FormulaC20H30Cl2N6O3S
Molecular Weight505.47 g/mol
Exact Mass504.15
IUPAC Name2-amino-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(naphthalen-2-ylsulfonylamino)butanamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCC[C@@H](CC(NS(=O)(=O)c2ccc3ccccc3c2)C(N)C(N)=O)C1
InChIInChI=1S/C20H28N6O3S.2ClH/c21-18(19(22)27)17(10-13-4-3-9-26(12-13)20(23)24)25-30(28,29)16-8-7-14-5-1-2-6-15(14)11-16;;/h1-2,5-8,11,13,17-18,25H,3-4,9-10,12,21H2,(H2,22,27)(H3,23,24);2*1H/t13-,17?,18?;;/m0../s1
InChIKeyAPNPUGHEBFGDDJ-QQNXEVTRSA-N
XLogP1.14
TPSA168.39 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.47
LogP ≤ 51.14
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

2-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-[[(2S)-1-[3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]acetamide
CID 54222451
3-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfanylmethyl]piperidine-1-carboximidamide
CID 57174420
(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-(naphthalen-2-ylsulfonylamino)propanamide;hydrochloride
CID 45261837
(2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid
CID 22848534
(2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide;hydrochloride
CID 22848525
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
3-[[4-[(1-carbamimidoylpiperidin-3-yl)methyl-methylamino]-3-methyl-4-oxobutyl]-[2-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
CID 70049484
N-[(2S)-1-[(1-carbamimidoylpiperidin-3-yl)methylamino]-3-(naphthalen-2-ylsulfonylamino)-1-oxopropan-2-yl]-2-hydroxybenzamide
CID 54391537
acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67734289
acetic acid;methyl (2R)-2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 160983142
N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-[(6-hydroxynaphthalen-2-yl)sulfonylamino]-3-(1H-indol-3-yl)propanamide;hydrochloride
CID 19080956

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(naphthalen-2-ylsulfonylamino)butanamide;dihydrochloride?
The IUPAC name of 2-amino-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(naphthalen-2-ylsulfonylamino)butanamide;dihydrochloride (CID 67725419) is 2-amino-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(naphthalen-2-ylsulfonylamino)butanamide;dihydrochloride.
What is the SMILES notation for 2-amino-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(naphthalen-2-ylsulfonylamino)butanamide;dihydrochloride?
The canonical SMILES for 2-amino-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(naphthalen-2-ylsulfonylamino)butanamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCC[C@@H](CC(NS(=O)(=O)c2ccc3ccccc3c2)C(N)C(N)=O)C1.
What is the InChIKey of 2-amino-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(naphthalen-2-ylsulfonylamino)butanamide;dihydrochloride?
The InChIKey is APNPUGHEBFGDDJ-QQNXEVTRSA-N. The full InChI is InChI=1S/C20H28N6O3S.2ClH/c21-18(19(22)27)17(10-13-4-3-9-26(12-13)20(23)24)25-30(28,29)16-8-7-14-5-1-2-6-15(14)11-16;;/h1-2,5-8,11,13,17-18,25H,3-4,9-10,12,21H2,(H2,22,27)(H3,23,24);2*1H/t13-,17?,18?;;/m0../s1.
What are the key properties of 2-amino-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(naphthalen-2-ylsulfonylamino)butanamide;dihydrochloride?
2-amino-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(naphthalen-2-ylsulfonylamino)butanamide;dihydrochloride has a molecular weight of 505.47 g/mol, XLogP of 1.14, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(naphthalen-2-ylsulfonylamino)butanamide;dihydrochloride is sourced from PubChem (CID 67725419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).