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

C27H39N5O3 — CID 20640424

IUPACethyl 2-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propanoate
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3C(C)C(=O)OCC)n(CC)c2c1
InChIInChI=1S/C27H39N5O3/c1-4-30-22(16-19-10-11-20(25(28)29)17-24(19)30)13-12-21-8-6-15-32(21)26(33)23-9-7-14-31(23)18(3)27(34)35-5-2/h10-11,16-18,21,23H,4-9,12-15H2,1-3H3,(H3,28,29)/t18?,21-,23+/m0/s1
InChIKeyOQRBLEVGQXVWKI-DNPUCPKASA-N
MW481.64 g/mol
LogP3.28
Rot. Bonds9

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

ethyl 2-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propanoate (PubChem CID 20640424) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is ethyl 2-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propanoate
PubChem CID20640424
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC Nameethyl 2-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propanoate
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3C(C)C(=O)OCC)n(CC)c2c1
InChIInChI=1S/C27H39N5O3/c1-4-30-22(16-19-10-11-20(25(28)29)17-24(19)30)13-12-21-8-6-15-32(21)26(33)23-9-7-14-31(23)18(3)27(34)35-5-2/h10-11,16-18,21,23H,4-9,12-15H2,1-3H3,(H3,28,29)/t18?,21-,23+/m0/s1
InChIKeyOQRBLEVGQXVWKI-DNPUCPKASA-N
XLogP3.28
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.28
H-Bond Donors ≤ 52
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 2-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propanoate?
The IUPAC name of ethyl 2-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propanoate (CID 20640424) is ethyl 2-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propanoate?
The canonical SMILES for ethyl 2-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propanoate is [H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3C(C)C(=O)OCC)n(CC)c2c1.
What is the InChIKey of ethyl 2-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propanoate?
The InChIKey is OQRBLEVGQXVWKI-DNPUCPKASA-N. The full InChI is InChI=1S/C27H39N5O3/c1-4-30-22(16-19-10-11-20(25(28)29)17-24(19)30)13-12-21-8-6-15-32(21)26(33)23-9-7-14-31(23)18(3)27(34)35-5-2/h10-11,16-18,21,23H,4-9,12-15H2,1-3H3,(H3,28,29)/t18?,21-,23+/m0/s1.
What are the key properties of ethyl 2-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propanoate?
ethyl 2-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propanoate has a molecular weight of 481.64 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propanoate is sourced from PubChem (CID 20640424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).