3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-(naphthalen-1-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide

C28H34N8O4S — CID 11512593

IUPAC3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-(naphthalen-1-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc3ccccc23)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c1
InChIInChI=1S/C28H34N8O4S/c29-26(30)21-8-3-5-19(17-21)18-23(34-41(39,40)24-10-4-7-20-6-1-2-9-22(20)24)27(38)36-15-13-35(14-16-36)25(37)11-12-33-28(31)32/h1-10,17,23,34H,11-16,18H2,(H3,29,30)(H4,31,32,33)/t23-/m0/s1
InChIKeyVSKFZMDOAIUAML-QHCPKHFHSA-N
MW578.70 g/mol
LogP0.35
Rot. Bonds10

About 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-(naphthalen-1-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide

3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-(naphthalen-1-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide (PubChem CID 11512593) has the molecular formula C28H34N8O4S and a molecular weight of 578.70 g/mol. Its IUPAC name is 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-(naphthalen-1-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-(naphthalen-1-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
PubChem CID11512593
Molecular FormulaC28H34N8O4S
Molecular Weight578.70 g/mol
Exact Mass578.24
IUPAC Name3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-(naphthalen-1-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc3ccccc23)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c1
InChIInChI=1S/C28H34N8O4S/c29-26(30)21-8-3-5-19(17-21)18-23(34-41(39,40)24-10-4-7-20-6-1-2-9-22(20)24)27(38)36-15-13-35(14-16-36)25(37)11-12-33-28(31)32/h1-10,17,23,34H,11-16,18H2,(H3,29,30)(H4,31,32,33)/t23-/m0/s1
InChIKeyVSKFZMDOAIUAML-QHCPKHFHSA-N
XLogP0.35
TPSA201.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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
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
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
(S)-3-(3-(4-(2-Guanidinoethyl)piperidin-1-YL)-2-(naphthalene-2-sulfonamido)-3-oxopropyl)benzimidamide
CID 6852210
3-[(S)-3-(Naphthalene-2-sulfonylamino)-2-oxo-pyrrolidin-1-ylmethyl]-benzamidine
CID 10574241
3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-(naphthalene-2-sulfonamido)-3-oxopropyl]benzene-1-carboximidamide
CID 11577055
3-[(2S)-2-(anthracene-2-sulfonamido)-3-[4-(3-carbamimidamidopropanoyl)piperazin-1-yl]-3-oxopropyl]benzene-1-carboximidamide
CID 11592600

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-(naphthalen-1-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-(naphthalen-1-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide (CID 11512593) is 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-(naphthalen-1-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-(naphthalen-1-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-(naphthalen-1-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2cccc3ccccc23)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c1.
What is the InChIKey of 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-(naphthalen-1-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
The InChIKey is VSKFZMDOAIUAML-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34N8O4S/c29-26(30)21-8-3-5-19(17-21)18-23(34-41(39,40)24-10-4-7-20-6-1-2-9-22(20)24)27(38)36-15-13-35(14-16-36)25(37)11-12-33-28(31)32/h1-10,17,23,34H,11-16,18H2,(H3,29,30)(H4,31,32,33)/t23-/m0/s1.
What are the key properties of 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-(naphthalen-1-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide?
3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-(naphthalen-1-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide has a molecular weight of 578.70 g/mol, XLogP of 0.35, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[4-[3-(diaminomethylideneamino)propanoyl]piperazin-1-yl]-2-(naphthalen-1-ylsulfonylamino)-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 11512593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).