ethyl (2S)-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(propanoylamino)butanoate

C31H46N6O4 — CID 142633808

IUPACethyl (2S)-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(propanoylamino)butanoate
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CC[C@H](NC(=O)CC)C(=O)OCC)n(CC)c2c1
InChIInChI=1S/C31H46N6O4/c1-4-28(38)34-25(31(40)41-6-3)15-18-35-16-8-10-26(35)30(39)37-17-7-9-23(37)13-14-24-19-21-11-12-22(29(32)33)20-27(21)36(24)5-2/h11-12,19-20,23,25-26H,4-10,13-18H2,1-3H3,(H3,32,33)(H,34,38)/t23-,25-,26+/m0/s1
InChIKeyCUQLURULOARUKJ-AYRHNUGRSA-N
MW566.75 g/mol
LogP3.18
Rot. Bonds13

About ethyl (2S)-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(propanoylamino)butanoate

ethyl (2S)-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(propanoylamino)butanoate (PubChem CID 142633808) has the molecular formula C31H46N6O4 and a molecular weight of 566.75 g/mol. Its IUPAC name is ethyl (2S)-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(propanoylamino)butanoate.

Molecular Properties

Compound Nameethyl (2S)-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(propanoylamino)butanoate
PubChem CID142633808
Molecular FormulaC31H46N6O4
Molecular Weight566.75 g/mol
Exact Mass566.36
IUPAC Nameethyl (2S)-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(propanoylamino)butanoate
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CC[C@H](NC(=O)CC)C(=O)OCC)n(CC)c2c1
InChIInChI=1S/C31H46N6O4/c1-4-28(38)34-25(31(40)41-6-3)15-18-35-16-8-10-26(35)30(39)37-17-7-9-23(37)13-14-24-19-21-11-12-22(29(32)33)20-27(21)36(24)5-2/h11-12,19-20,23,25-26H,4-10,13-18H2,1-3H3,(H3,32,33)(H,34,38)/t23-,25-,26+/m0/s1
InChIKeyCUQLURULOARUKJ-AYRHNUGRSA-N
XLogP3.18
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.75
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(propanoylamino)butanoate?
The IUPAC name of ethyl (2S)-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(propanoylamino)butanoate (CID 142633808) is ethyl (2S)-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(propanoylamino)butanoate.
What is the SMILES notation for ethyl (2S)-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(propanoylamino)butanoate?
The canonical SMILES for ethyl (2S)-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(propanoylamino)butanoate is [H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CC[C@H](NC(=O)CC)C(=O)OCC)n(CC)c2c1.
What is the InChIKey of ethyl (2S)-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(propanoylamino)butanoate?
The InChIKey is CUQLURULOARUKJ-AYRHNUGRSA-N. The full InChI is InChI=1S/C31H46N6O4/c1-4-28(38)34-25(31(40)41-6-3)15-18-35-16-8-10-26(35)30(39)37-17-7-9-23(37)13-14-24-19-21-11-12-22(29(32)33)20-27(21)36(24)5-2/h11-12,19-20,23,25-26H,4-10,13-18H2,1-3H3,(H3,32,33)(H,34,38)/t23-,25-,26+/m0/s1.
What are the key properties of ethyl (2S)-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(propanoylamino)butanoate?
ethyl (2S)-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(propanoylamino)butanoate has a molecular weight of 566.75 g/mol, XLogP of 3.18, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(propanoylamino)butanoate is sourced from PubChem (CID 142633808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).