tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C24H37N5O4 — CID 174657045

IUPACtert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H37N5O4/c1-15(2)13-18(28-23(32)33-24(3,4)5)22(31)29-12-6-7-19(29)21(30)27-14-16-8-10-17(11-9-16)20(25)26/h8-11,15,18-19H,6-7,12-14H2,1-5H3,(H3,25,26)(H,27,30)(H,28,32)/t18?,19-/m0/s1
InChIKeyQHKCADDINLATTN-GGYWPGCISA-N
MW459.59 g/mol
LogP2.52
Rot. Bonds8

About tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 174657045) has the molecular formula C24H37N5O4 and a molecular weight of 459.59 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID174657045
Molecular FormulaC24H37N5O4
Molecular Weight459.59 g/mol
Exact Mass459.28
IUPAC Nametert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H37N5O4/c1-15(2)13-18(28-23(32)33-24(3,4)5)22(31)29-12-6-7-19(29)21(30)27-14-16-8-10-17(11-9-16)20(25)26/h8-11,15,18-19H,6-7,12-14H2,1-5H3,(H3,25,26)(H,27,30)(H,28,32)/t18?,19-/m0/s1
InChIKeyQHKCADDINLATTN-GGYWPGCISA-N
XLogP2.52
TPSA137.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.52
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'}

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Related Compounds

(2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657036
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(ethylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657054
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-ethylcarbamic acid;hydrochloride
CID 174645168
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 70098255
(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 175914446
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45140191
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 174657045) is tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is QHKCADDINLATTN-GGYWPGCISA-N. The full InChI is InChI=1S/C24H37N5O4/c1-15(2)13-18(28-23(32)33-24(3,4)5)22(31)29-12-6-7-19(29)21(30)27-14-16-8-10-17(11-9-16)20(25)26/h8-11,15,18-19H,6-7,12-14H2,1-5H3,(H3,25,26)(H,27,30)(H,28,32)/t18?,19-/m0/s1.
What are the key properties of tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 459.59 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 174657045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).