2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid

C25H35N5O3 — CID 70110031

IUPAC2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc2cc(CCC3CC(C)CN3C(=O)[C@H]3CCCN3CC(=O)O)n(CC)c2c1
InChIInChI=1S/C25H35N5O3/c1-3-29-20(12-17-6-7-18(24(26)27)13-22(17)29)9-8-19-11-16(2)14-30(19)25(33)21-5-4-10-28(21)15-23(31)32/h6-7,12-13,16,19,21H,3-5,8-11,14-15H2,1-2H3,(H3,26,27)(H,31,32)/t16?,19?,21-/m1/s1
InChIKeyIENBNUSOOJQKFM-VFIGECHUSA-N
MW453.59 g/mol
LogP2.66
Rot. Bonds8

About 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid

2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (PubChem CID 70110031) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
PubChem CID70110031
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc2cc(CCC3CC(C)CN3C(=O)[C@H]3CCCN3CC(=O)O)n(CC)c2c1
InChIInChI=1S/C25H35N5O3/c1-3-29-20(12-17-6-7-18(24(26)27)13-22(17)29)9-8-19-11-16(2)14-30(19)25(33)21-5-4-10-28(21)15-23(31)32/h6-7,12-13,16,19,21H,3-5,8-11,14-15H2,1-2H3,(H3,26,27)(H,31,32)/t16?,19?,21-/m1/s1
InChIKeyIENBNUSOOJQKFM-VFIGECHUSA-N
XLogP2.66
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.66
H-Bond Donors ≤ 53
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

2-[3-cyclohexyl-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-phenyl-indol-1-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)acetamide
CID 136193033
(2S)-1-[3-(2-methyl-1H-indol-1-yl)propanoyl]pyrrolidine-2-carboxamide
CID 46995582
(2S)-2-amino-4-[[(3S,6S)-1-[2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-6-(fluoromethyl)-2-oxopiperidin-3-yl]amino]-4-oxobutanoic acid
CID 9894662
1-(2-fluoroethyl)-2-[2-[(2S)-1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethyl]indole-6-carbonitrile
CID 139809103
(2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoic acid
CID 139809106
2-[2-[(2S)-1-[2-[(3S,6S)-3-amino-6-(fluoromethyl)-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]ethyl]-1-ethylindole-6-carboximidamide
CID 142016850
ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate
CID 142633826
ethyl (2S)-2-amino-4-[(2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate
CID 142633829
tert-butyl (2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142633832
ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate
CID 142633834
2-(3,3-Difluoropyrrolidine-1-carbonyl)-1-(3-methylbutyl)indole-6-carboximidamide
CID 169624420
2-[(3S)-3-fluoropyrrolidine-1-carbonyl]-1-(3-methylbutyl)indole-6-carboximidamide
CID 169624973

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid (CID 70110031) is 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is [H]/N=C(\N)c1ccc2cc(CCC3CC(C)CN3C(=O)[C@H]3CCCN3CC(=O)O)n(CC)c2c1.
What is the InChIKey of 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is IENBNUSOOJQKFM-VFIGECHUSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-3-29-20(12-17-6-7-18(24(26)27)13-22(17)29)9-8-19-11-16(2)14-30(19)25(33)21-5-4-10-28(21)15-23(31)32/h6-7,12-13,16,19,21H,3-5,8-11,14-15H2,1-2H3,(H3,26,27)(H,31,32)/t16?,19?,21-/m1/s1.
What are the key properties of 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid?
2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 453.59 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]-4-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 70110031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).