3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide

C19H31N9O3 — CID 100980378

IUPAC3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide
SMILES[H]/N=C(\N)N1CCC[C@H](NC(=O)c2cccc(NC(=O)[C@H](N)CCCN=C(N)N)c2)C1O
InChIInChI=1S/C19H31N9O3/c20-13(6-2-8-25-18(21)22)16(30)26-12-5-1-4-11(10-12)15(29)27-14-7-3-9-28(17(14)31)19(23)24/h1,4-5,10,13-14,17,31H,2-3,6-9,20H2,(H3,23,24)(H,26,30)(H,27,29)(H4,21,22,25)/t13-,14+,17?/m1/s1
InChIKeyJDRCKBOOSWUMGS-LICQEQMYSA-N
MW433.52 g/mol
LogP-1.59
Rot. Bonds8

About 3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide

3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide (PubChem CID 100980378) has the molecular formula C19H31N9O3 and a molecular weight of 433.52 g/mol. Its IUPAC name is 3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide
PubChem CID100980378
Molecular FormulaC19H31N9O3
Molecular Weight433.52 g/mol
Exact Mass433.25
IUPAC Name3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide
SMILES[H]/N=C(\N)N1CCC[C@H](NC(=O)c2cccc(NC(=O)[C@H](N)CCCN=C(N)N)c2)C1O
InChIInChI=1S/C19H31N9O3/c20-13(6-2-8-25-18(21)22)16(30)26-12-5-1-4-11(10-12)15(29)27-14-7-3-9-28(17(14)31)19(23)24/h1,4-5,10,13-14,17,31H,2-3,6-9,20H2,(H3,23,24)(H,26,30)(H,27,29)(H4,21,22,25)/t13-,14+,17?/m1/s1
InChIKeyJDRCKBOOSWUMGS-LICQEQMYSA-N
XLogP-1.59
TPSA221.96 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 5-1.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(benzylsulfonylamino)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide
CID 100980382
2-amino-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide;hydron;chloride
CID 74765110
(2S)-2-[[(2S)-2-[[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]benzoyl]amino]-3-carboxypropanoyl]-(carboxymethyl)amino]-3-methylbutanoic acid
CID 67827975
N-[2-(aminomethyl)cyclopentyl]-3-(carbamoylamino)benzamide
CID 119601722
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]benzamide
CID 90681325
(2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide
CID 10257345
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18245950
1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
CID 84951908
3-[[4-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-methyl-1,5-diphenylpyrrole-3-carbonyl]amino]benzoic acid
CID 11570780
N-[[4-[[3-[6-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexylcarbamoyl]phenyl]carbamoyl]phenyl]methyl]-N-cyclopropyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175904475
3-[[(2R)-2-aminopentanoyl]amino]-N-ethylbenzamide
CID 103794052
N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 10643949

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide?
The IUPAC name of 3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide (CID 100980378) is 3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide.
What is the SMILES notation for 3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide?
The canonical SMILES for 3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide is [H]/N=C(\N)N1CCC[C@H](NC(=O)c2cccc(NC(=O)[C@H](N)CCCN=C(N)N)c2)C1O.
What is the InChIKey of 3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide?
The InChIKey is JDRCKBOOSWUMGS-LICQEQMYSA-N. The full InChI is InChI=1S/C19H31N9O3/c20-13(6-2-8-25-18(21)22)16(30)26-12-5-1-4-11(10-12)15(29)27-14-7-3-9-28(17(14)31)19(23)24/h1,4-5,10,13-14,17,31H,2-3,6-9,20H2,(H3,23,24)(H,26,30)(H,27,29)(H4,21,22,25)/t13-,14+,17?/m1/s1.
What are the key properties of 3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide?
3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide has a molecular weight of 433.52 g/mol, XLogP of -1.59, 8 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]benzamide is sourced from PubChem (CID 100980378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).