(2S)-N'-[(1-carbamimidoylpiperidin-3-yl)methyl]-N-cyclopropyl-2-(pyridin-3-ylsulfonylamino)butanediamide

C19H29N7O4S — CID 67673130

IUPAC(2S)-N'-[(1-carbamimidoylpiperidin-3-yl)methyl]-N-cyclopropyl-2-(pyridin-3-ylsulfonylamino)butanediamide
SMILES[H]/N=C(\N)N1CCCC(CNC(=O)C[C@H](NS(=O)(=O)c2cccnc2)C(=O)NC2CC2)C1
InChIInChI=1S/C19H29N7O4S/c20-19(21)26-8-2-3-13(12-26)10-23-17(27)9-16(18(28)24-14-5-6-14)25-31(29,30)15-4-1-7-22-11-15/h1,4,7,11,13-14,16,25H,2-3,5-6,8-10,12H2,(H3,20,21)(H,23,27)(H,24,28)/t13?,16-/m0/s1
InChIKeyBHYAMXDKJZPCOE-VYIIXAMBSA-N
MW451.55 g/mol
LogP-0.88
Rot. Bonds9

About (2S)-N'-[(1-carbamimidoylpiperidin-3-yl)methyl]-N-cyclopropyl-2-(pyridin-3-ylsulfonylamino)butanediamide

(2S)-N'-[(1-carbamimidoylpiperidin-3-yl)methyl]-N-cyclopropyl-2-(pyridin-3-ylsulfonylamino)butanediamide (PubChem CID 67673130) has the molecular formula C19H29N7O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is (2S)-N'-[(1-carbamimidoylpiperidin-3-yl)methyl]-N-cyclopropyl-2-(pyridin-3-ylsulfonylamino)butanediamide.

Molecular Properties

Compound Name(2S)-N'-[(1-carbamimidoylpiperidin-3-yl)methyl]-N-cyclopropyl-2-(pyridin-3-ylsulfonylamino)butanediamide
PubChem CID67673130
Molecular FormulaC19H29N7O4S
Molecular Weight451.55 g/mol
Exact Mass451.20
IUPAC Name(2S)-N'-[(1-carbamimidoylpiperidin-3-yl)methyl]-N-cyclopropyl-2-(pyridin-3-ylsulfonylamino)butanediamide
SMILES[H]/N=C(\N)N1CCCC(CNC(=O)C[C@H](NS(=O)(=O)c2cccnc2)C(=O)NC2CC2)C1
InChIInChI=1S/C19H29N7O4S/c20-19(21)26-8-2-3-13(12-26)10-23-17(27)9-16(18(28)24-14-5-6-14)25-31(29,30)15-4-1-7-22-11-15/h1,4,7,11,13-14,16,25H,2-3,5-6,8-10,12H2,(H3,20,21)(H,23,27)(H,24,28)/t13?,16-/m0/s1
InChIKeyBHYAMXDKJZPCOE-VYIIXAMBSA-N
XLogP-0.88
TPSA170.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 5-0.88
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

ethyl 3-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxo-2-(pyridin-3-ylsulfonylamino)butanoyl]-cyclopropylamino]propanoate;2,2,2-trifluoroacetic acid
CID 158255939
2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 70049996
acetic acid;methyl (2R)-2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 160983142
2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid
CID 57144067
ethyl 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]acetate;hydrochloride
CID 45261831
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
(2S)-2-[[4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-3-cyclopropyl-4-oxobutanoyl]amino]-2-[(4-phenylphenyl)sulfonylamino]acetic acid
CID 149432481
(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
ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate
CID 10348619
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
(2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-[(4-iodophenyl)sulfonylamino]-3-(4-nitrophenyl)propanamide
CID 22848530
(2R)-3-(4-aminophenyl)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)propanamide;sulfurous acid
CID 22848534

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[(1-carbamimidoylpiperidin-3-yl)methyl]-N-cyclopropyl-2-(pyridin-3-ylsulfonylamino)butanediamide?
The IUPAC name of (2S)-N'-[(1-carbamimidoylpiperidin-3-yl)methyl]-N-cyclopropyl-2-(pyridin-3-ylsulfonylamino)butanediamide (CID 67673130) is (2S)-N'-[(1-carbamimidoylpiperidin-3-yl)methyl]-N-cyclopropyl-2-(pyridin-3-ylsulfonylamino)butanediamide.
What is the SMILES notation for (2S)-N'-[(1-carbamimidoylpiperidin-3-yl)methyl]-N-cyclopropyl-2-(pyridin-3-ylsulfonylamino)butanediamide?
The canonical SMILES for (2S)-N'-[(1-carbamimidoylpiperidin-3-yl)methyl]-N-cyclopropyl-2-(pyridin-3-ylsulfonylamino)butanediamide is [H]/N=C(\N)N1CCCC(CNC(=O)C[C@H](NS(=O)(=O)c2cccnc2)C(=O)NC2CC2)C1.
What is the InChIKey of (2S)-N'-[(1-carbamimidoylpiperidin-3-yl)methyl]-N-cyclopropyl-2-(pyridin-3-ylsulfonylamino)butanediamide?
The InChIKey is BHYAMXDKJZPCOE-VYIIXAMBSA-N. The full InChI is InChI=1S/C19H29N7O4S/c20-19(21)26-8-2-3-13(12-26)10-23-17(27)9-16(18(28)24-14-5-6-14)25-31(29,30)15-4-1-7-22-11-15/h1,4,7,11,13-14,16,25H,2-3,5-6,8-10,12H2,(H3,20,21)(H,23,27)(H,24,28)/t13?,16-/m0/s1.
What are the key properties of (2S)-N'-[(1-carbamimidoylpiperidin-3-yl)methyl]-N-cyclopropyl-2-(pyridin-3-ylsulfonylamino)butanediamide?
(2S)-N'-[(1-carbamimidoylpiperidin-3-yl)methyl]-N-cyclopropyl-2-(pyridin-3-ylsulfonylamino)butanediamide has a molecular weight of 451.55 g/mol, XLogP of -0.88, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[(1-carbamimidoylpiperidin-3-yl)methyl]-N-cyclopropyl-2-(pyridin-3-ylsulfonylamino)butanediamide is sourced from PubChem (CID 67673130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).