(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride

C19H28ClN5O3 — CID 174645250

IUPAC(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)CC)cc1
InChIInChI=1S/C19H27N5O3.ClH/c1-3-11(2)15(20)19(27)24-10-4-5-14(24)18(26)23-17(25)13-8-6-12(7-9-13)16(21)22;/h6-9,11,14-15H,3-5,10,20H2,1-2H3,(H3,21,22)(H,23,25,26);1H/t11-,14-,15-;/m0./s1
InChIKeyMJOVAXJPECERLD-XERWJBQOSA-N
MW409.92 g/mol
LogP1.01
Rot. Bonds6

About (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride

(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 174645250) has the molecular formula C19H28ClN5O3 and a molecular weight of 409.92 g/mol. Its IUPAC name is (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID174645250
Molecular FormulaC19H28ClN5O3
Molecular Weight409.92 g/mol
Exact Mass409.19
IUPAC Name(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)CC)cc1
InChIInChI=1S/C19H27N5O3.ClH/c1-3-11(2)15(20)19(27)24-10-4-5-14(24)18(26)23-17(25)13-8-6-12(7-9-13)16(21)22;/h6-9,11,14-15H,3-5,10,20H2,1-2H3,(H3,21,22)(H,23,25,26);1H/t11-,14-,15-;/m0./s1
InChIKeyMJOVAXJPECERLD-XERWJBQOSA-N
XLogP1.01
TPSA142.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 51.01
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 174657092
(2S)-N-(4-carbamimidoylbenzoyl)-1-[(2R)-2-(ethylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174772897
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(ethylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657054
methyl 1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 18411452
(2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657036
[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride
CID 174645168
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
1-[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 167995084
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
CID 18297138
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
CID 147687428
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 23277019

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride (CID 174645250) is (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C(=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)CC)cc1.
What is the InChIKey of (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is MJOVAXJPECERLD-XERWJBQOSA-N. The full InChI is InChI=1S/C19H27N5O3.ClH/c1-3-11(2)15(20)19(27)24-10-4-5-14(24)18(26)23-17(25)13-8-6-12(7-9-13)16(21)22;/h6-9,11,14-15H,3-5,10,20H2,1-2H3,(H3,21,22)(H,23,25,26);1H/t11-,14-,15-;/m0./s1.
What are the key properties of (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride?
(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 409.92 g/mol, XLogP of 1.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 174645250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).