(2S)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-3-hydroxy-2-(2-phenylethylcarbamoylamino)propanoyl]-2,5-dihydropyrrole-2-carboxamide

C23H33N7O5 — CID 59904390

IUPAC(2S)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-3-hydroxy-2-(2-phenylethylcarbamoylamino)propanoyl]-2,5-dihydropyrrole-2-carboxamide
SMILES[H]/N=C(\N)N1CCC[C@H](NC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CO)NC(=O)NCCc2ccccc2)C1O
InChIInChI=1S/C23H33N7O5/c24-22(25)30-13-4-8-16(20(30)33)27-19(32)18-9-5-12-29(18)21(34)17(14-31)28-23(35)26-11-10-15-6-2-1-3-7-15/h1-3,5-7,9,16-18,20,31,33H,4,8,10-14H2,(H3,24,25)(H,27,32)(H2,26,28,35)/t16-,17+,18-,20?/m0/s1
InChIKeyBEQNQARFGKADLF-JTUYAUNFSA-N
MW487.56 g/mol
LogP-1.55
Rot. Bonds8

About (2S)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-3-hydroxy-2-(2-phenylethylcarbamoylamino)propanoyl]-2,5-dihydropyrrole-2-carboxamide

(2S)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-3-hydroxy-2-(2-phenylethylcarbamoylamino)propanoyl]-2,5-dihydropyrrole-2-carboxamide (PubChem CID 59904390) has the molecular formula C23H33N7O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-3-hydroxy-2-(2-phenylethylcarbamoylamino)propanoyl]-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-3-hydroxy-2-(2-phenylethylcarbamoylamino)propanoyl]-2,5-dihydropyrrole-2-carboxamide
PubChem CID59904390
Molecular FormulaC23H33N7O5
Molecular Weight487.56 g/mol
Exact Mass487.25
IUPAC Name(2S)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-3-hydroxy-2-(2-phenylethylcarbamoylamino)propanoyl]-2,5-dihydropyrrole-2-carboxamide
SMILES[H]/N=C(\N)N1CCC[C@H](NC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CO)NC(=O)NCCc2ccccc2)C1O
InChIInChI=1S/C23H33N7O5/c24-22(25)30-13-4-8-16(20(30)33)27-19(32)18-9-5-12-29(18)21(34)17(14-31)28-23(35)26-11-10-15-6-2-1-3-7-15/h1-3,5-7,9,16-18,20,31,33H,4,8,10-14H2,(H3,24,25)(H,27,32)(H2,26,28,35)/t16-,17+,18-,20?/m0/s1
InChIKeyBEQNQARFGKADLF-JTUYAUNFSA-N
XLogP-1.55
TPSA184.11 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 5-1.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-3-(benzylsulfonylamino)-4-[[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]carbamate
CID 100993151
(2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide
CID 10257345
(2S)-2-acetamido-N-[(2S)-1-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 11754750
(2S)-N-(2-phenylethyl)-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide
CID 16671629
[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate
CID 118934327
3-methyl-N-[2-(2-phenylethylcarbamoylamino)cyclohexyl]but-2-enamide
CID 23850327
(2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 163142215
1-(3-hydroxycyclohexyl)-3-(2-phenylethyl)urea
CID 71786227
1-[cyclopropyl(phenyl)methyl]-3-(2-phenylethyl)urea
CID 42886062
1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 21131935
(2S)-1-(2-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28509967
1-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18742974

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-3-hydroxy-2-(2-phenylethylcarbamoylamino)propanoyl]-2,5-dihydropyrrole-2-carboxamide?
The IUPAC name of (2S)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-3-hydroxy-2-(2-phenylethylcarbamoylamino)propanoyl]-2,5-dihydropyrrole-2-carboxamide (CID 59904390) is (2S)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-3-hydroxy-2-(2-phenylethylcarbamoylamino)propanoyl]-2,5-dihydropyrrole-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-3-hydroxy-2-(2-phenylethylcarbamoylamino)propanoyl]-2,5-dihydropyrrole-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-3-hydroxy-2-(2-phenylethylcarbamoylamino)propanoyl]-2,5-dihydropyrrole-2-carboxamide is [H]/N=C(\N)N1CCC[C@H](NC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CO)NC(=O)NCCc2ccccc2)C1O.
What is the InChIKey of (2S)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-3-hydroxy-2-(2-phenylethylcarbamoylamino)propanoyl]-2,5-dihydropyrrole-2-carboxamide?
The InChIKey is BEQNQARFGKADLF-JTUYAUNFSA-N. The full InChI is InChI=1S/C23H33N7O5/c24-22(25)30-13-4-8-16(20(30)33)27-19(32)18-9-5-12-29(18)21(34)17(14-31)28-23(35)26-11-10-15-6-2-1-3-7-15/h1-3,5-7,9,16-18,20,31,33H,4,8,10-14H2,(H3,24,25)(H,27,32)(H2,26,28,35)/t16-,17+,18-,20?/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-3-hydroxy-2-(2-phenylethylcarbamoylamino)propanoyl]-2,5-dihydropyrrole-2-carboxamide?
(2S)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-3-hydroxy-2-(2-phenylethylcarbamoylamino)propanoyl]-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 487.56 g/mol, XLogP of -1.55, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-3-hydroxy-2-(2-phenylethylcarbamoylamino)propanoyl]-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 59904390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).