(2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid

C27H36N6O6S — CID 70048511

IUPAC(2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid
SMILES[H]/N=C(\N)N1CCC[C@H](N(C)C(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C2CC2)[C@@H](C)C(=O)O)C1
InChIInChI=1S/C27H36N6O6S/c1-17(26(36)37)33(20-10-11-20)25(35)23(15-24(34)31(2)21-8-5-13-32(16-21)27(28)29)30-40(38,39)22-12-9-18-6-3-4-7-19(18)14-22/h3-4,6-7,9,12,14,17,20-21,23,30H,5,8,10-11,13,15-16H2,1-2H3,(H3,28,29)(H,36,37)/t17-,21-,23?/m0/s1
InChIKeyWBIVGZUAXMVYHP-AFCKPWEZSA-N
MW572.69 g/mol
LogP1.16
Rot. Bonds10

About (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid

(2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid (PubChem CID 70048511) has the molecular formula C27H36N6O6S and a molecular weight of 572.69 g/mol. Its IUPAC name is (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid
PubChem CID70048511
Molecular FormulaC27H36N6O6S
Molecular Weight572.69 g/mol
Exact Mass572.24
IUPAC Name(2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid
SMILES[H]/N=C(\N)N1CCC[C@H](N(C)C(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C2CC2)[C@@H](C)C(=O)O)C1
InChIInChI=1S/C27H36N6O6S/c1-17(26(36)37)33(20-10-11-20)25(35)23(15-24(34)31(2)21-8-5-13-32(16-21)27(28)29)30-40(38,39)22-12-9-18-6-3-4-7-19(18)14-22/h3-4,6-7,9,12,14,17,20-21,23,30H,5,8,10-11,13,15-16H2,1-2H3,(H3,28,29)(H,36,37)/t17-,21-,23?/m0/s1
InChIKeyWBIVGZUAXMVYHP-AFCKPWEZSA-N
XLogP1.16
TPSA177.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 51.16
H-Bond Donors ≤ 54
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

(2S)-N-(1-carbamimidoylpiperidin-3-yl)-N-methyl-2-(naphthalen-2-ylsulfonylamino)-3-(3-nitrophenyl)propanamide
CID 67629269
ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride
CID 67672887
2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid
CID 57144067
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
2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid
CID 70050268
ethyl 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]acetate;hydrochloride
CID 45261831
(2S)-N'-[(3S)-1-carbamimidoylpiperidin-3-yl]-N-cyclopropyl-N-[2-(2-hydroxyethylamino)-2-oxoethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67734161
(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67734294
3-[[4-[(1-carbamimidoylpiperidin-3-yl)methyl-methylamino]-3-methyl-4-oxobutyl]-[2-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
CID 70049484
ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate
CID 10348619
2-amino-4-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(naphthalen-2-ylsulfonylamino)butanamide;dihydrochloride
CID 67725419
3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(2-chlorophenyl)methyl]amino]-4-methoxy-4-oxobutanoic acid
CID 70050520

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid (CID 70048511) is (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid is [H]/N=C(\N)N1CCC[C@H](N(C)C(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(C2CC2)[C@@H](C)C(=O)O)C1.
What is the InChIKey of (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid?
The InChIKey is WBIVGZUAXMVYHP-AFCKPWEZSA-N. The full InChI is InChI=1S/C27H36N6O6S/c1-17(26(36)37)33(20-10-11-20)25(35)23(15-24(34)31(2)21-8-5-13-32(16-21)27(28)29)30-40(38,39)22-12-9-18-6-3-4-7-19(18)14-22/h3-4,6-7,9,12,14,17,20-21,23,30H,5,8,10-11,13,15-16H2,1-2H3,(H3,28,29)(H,36,37)/t17-,21-,23?/m0/s1.
What are the key properties of (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid?
(2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid has a molecular weight of 572.69 g/mol, XLogP of 1.16, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 70048511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).