3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide

C27H33N5O3S — CID 11577055

IUPAC3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCN)CC2)c1
InChIInChI=1S/C27H33N5O3S/c28-13-10-19-11-14-32(15-12-19)27(33)25(17-20-4-3-7-23(16-20)26(29)30)31-36(34,35)24-9-8-21-5-1-2-6-22(21)18-24/h1-9,16,18-19,25,31H,10-15,17,28H2,(H3,29,30)/t25-/m0/s1
InChIKeyJLNWQCVTYJZHGE-VWLOTQADSA-N
MW507.66 g/mol
LogP2.60
Rot. Bonds9

About 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide

3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide (PubChem CID 11577055) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
PubChem CID11577055
Molecular FormulaC27H33N5O3S
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC Name3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCN)CC2)c1
InChIInChI=1S/C27H33N5O3S/c28-13-10-19-11-14-32(15-12-19)27(33)25(17-20-4-3-7-23(16-20)26(29)30)31-36(34,35)24-9-8-21-5-1-2-6-22(21)18-24/h1-9,16,18-19,25,31H,10-15,17,28H2,(H3,29,30)/t25-/m0/s1
InChIKeyJLNWQCVTYJZHGE-VWLOTQADSA-N
XLogP2.60
TPSA142.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 52.60
H-Bond Donors ≤ 54
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

1-[n-(Naphthalen-2-Ylsulfonyl)glycyl-4-Carbamimidoyl-D-Phenylalanyl]piperidine
CID 445157
LB-30057 free base
CID 9913629
3-[(2s)-3-[4-(2-Aminoethyl)piperidin-1-Yl]-2-{[(2',4'-Dichlorobiphenyl-3-Yl)sulfonyl]amino}-3-Oxopropyl]benzenecarboximidamide
CID 50939649
N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine
CID 178051
N-Alpha-(2-Naphthylsulfonyl)-N-(3-Amidino-L-Phenylalaninyl)-D-Pipecolinic Acid
CID 446604
N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)Isopipecolinic Acid Methyl Ester
CID 446605
(2,4,6-Triisopropyl-Phenylsulfonyl-L-(3-Amidino-Phenylalanine))-Piperazine-N'-Beta-Alanine
CID 5289531
Wx-uk1 free base
CID 9895193
SR 120819A
CID 5312150
N(alpha)-(2-Naphthylsulfonylglycyl)-4-amidinophenylalanine piperidide
CID 4406
1-tert-butyl-3-[1-[(2S)-3-(3-carbamimidoylphenyl)-2-[[3-(3-carbamimidoylphenyl)phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea
CID 155804460
N-alpha-(2-Naphthylsulfonyl)-3-amidino-L-phenylalanine piperazide
CID 446606

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide (CID 11577055) is 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(CCN)CC2)c1.
What is the InChIKey of 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
The InChIKey is JLNWQCVTYJZHGE-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N5O3S/c28-13-10-19-11-14-32(15-12-19)27(33)25(17-20-4-3-7-23(16-20)26(29)30)31-36(34,35)24-9-8-21-5-1-2-6-22(21)18-24/h1-9,16,18-19,25,31H,10-15,17,28H2,(H3,29,30)/t25-/m0/s1.
What are the key properties of 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide has a molecular weight of 507.66 g/mol, XLogP of 2.60, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 11577055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).