ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate

C26H37N5O3 — CID 20640465

IUPACethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)C(CC(=O)OCC)NC3CC3)n(CC)c2c1
InChIInChI=1S/C26H37N5O3/c1-3-30-21(14-17-7-8-18(25(27)28)15-23(17)30)12-11-20-6-5-13-31(20)26(33)22(29-19-9-10-19)16-24(32)34-4-2/h7-8,14-15,19-20,22,29H,3-6,9-13,16H2,1-2H3,(H3,27,28)/t20-,22?/m0/s1
InChIKeyIQQCQOHQAXQBHL-AIBWNMTMSA-N
MW467.61 g/mol
LogP2.94
Rot. Bonds11

About ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate

ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate (PubChem CID 20640465) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate
PubChem CID20640465
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Nameethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)C(CC(=O)OCC)NC3CC3)n(CC)c2c1
InChIInChI=1S/C26H37N5O3/c1-3-30-21(14-17-7-8-18(25(27)28)15-23(17)30)12-11-20-6-5-13-31(20)26(33)22(29-19-9-10-19)16-24(32)34-4-2/h7-8,14-15,19-20,22,29H,3-6,9-13,16H2,1-2H3,(H3,27,28)/t20-,22?/m0/s1
InChIKeyIQQCQOHQAXQBHL-AIBWNMTMSA-N
XLogP2.94
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate?
The IUPAC name of ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate (CID 20640465) is ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate is [H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)C(CC(=O)OCC)NC3CC3)n(CC)c2c1.
What is the InChIKey of ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate?
The InChIKey is IQQCQOHQAXQBHL-AIBWNMTMSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-3-30-21(14-17-7-8-18(25(27)28)15-23(17)30)12-11-20-6-5-13-31(20)26(33)22(29-19-9-10-19)16-24(32)34-4-2/h7-8,14-15,19-20,22,29H,3-6,9-13,16H2,1-2H3,(H3,27,28)/t20-,22?/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate?
ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate has a molecular weight of 467.61 g/mol, XLogP of 2.94, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-3-(cyclopropylamino)-4-oxobutanoate is sourced from PubChem (CID 20640465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).