[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride

C22H34ClN5O4 — CID 174645168

IUPAC[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)N(CC)C(=O)O)cc1
InChIInChI=1S/C22H33N5O4.ClH/c1-4-26(22(30)31)18(12-14(2)3)21(29)27-11-5-6-17(27)20(28)25-13-15-7-9-16(10-8-15)19(23)24;/h7-10,14,17-18H,4-6,11-13H2,1-3H3,(H3,23,24)(H,25,28)(H,30,31);1H/t17-,18?;/m0./s1
InChIKeyZFVZEOGGZOTYTP-OQICONIUSA-N
MW468.00 g/mol
LogP2.41
Rot. Bonds9

About [1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride

[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride (PubChem CID 174645168) has the molecular formula C22H34ClN5O4 and a molecular weight of 468.00 g/mol. Its IUPAC name is [1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride.

Molecular Properties

Compound Name[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride
PubChem CID174645168
Molecular FormulaC22H34ClN5O4
Molecular Weight468.00 g/mol
Exact Mass467.23
IUPAC Name[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)N(CC)C(=O)O)cc1
InChIInChI=1S/C22H33N5O4.ClH/c1-4-26(22(30)31)18(12-14(2)3)21(29)27-11-5-6-17(27)20(28)25-13-15-7-9-16(10-8-15)19(23)24;/h7-10,14,17-18H,4-6,11-13H2,1-3H3,(H3,23,24)(H,25,28)(H,30,31);1H/t17-,18?;/m0./s1
InChIKeyZFVZEOGGZOTYTP-OQICONIUSA-N
XLogP2.41
TPSA139.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(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
(2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657036
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 174657045
(2S)-1-[(2R)-2-amino-4-methylpentyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 118736284
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
CID 147687428
(2S)-1-[(2R)-2-acetamido-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10164556
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45140191
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 59922003
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride?
The IUPAC name of [1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride (CID 174645168) is [1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride.
What is the SMILES notation for [1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride?
The canonical SMILES for [1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)N(CC)C(=O)O)cc1.
What is the InChIKey of [1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride?
The InChIKey is ZFVZEOGGZOTYTP-OQICONIUSA-N. The full InChI is InChI=1S/C22H33N5O4.ClH/c1-4-26(22(30)31)18(12-14(2)3)21(29)27-11-5-6-17(27)20(28)25-13-15-7-9-16(10-8-15)19(23)24;/h7-10,14,17-18H,4-6,11-13H2,1-3H3,(H3,23,24)(H,25,28)(H,30,31);1H/t17-,18?;/m0./s1.
What are the key properties of [1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride?
[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride has a molecular weight of 468.00 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride is sourced from PubChem (CID 174645168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).