ethyl (2S)-5-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclohexanecarbonylamino)pentanoate

C36H54N6O4 — CID 142633827

IUPACethyl (2S)-5-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclohexanecarbonylamino)pentanoate
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CCC[C@H](NC(=O)C3CCCCC3)C(=O)OCC)n(CC)c2c1
InChIInChI=1S/C36H54N6O4/c1-3-41-29(23-26-16-17-27(33(37)38)24-32(26)41)19-18-28-13-8-22-42(28)35(44)31-15-10-21-40(31)20-9-14-30(36(45)46-4-2)39-34(43)25-11-6-5-7-12-25/h16-17,23-25,28,30-31H,3-15,18-22H2,1-2H3,(H3,37,38)(H,39,43)/t28-,30-,31+/m0/s1
InChIKeyHPDYJGCVAPRBPZ-LHGWWSMPSA-N
MW634.87 g/mol
LogP4.74
Rot. Bonds14

About ethyl (2S)-5-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclohexanecarbonylamino)pentanoate

ethyl (2S)-5-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclohexanecarbonylamino)pentanoate (PubChem CID 142633827) has the molecular formula C36H54N6O4 and a molecular weight of 634.87 g/mol. Its IUPAC name is ethyl (2S)-5-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclohexanecarbonylamino)pentanoate.

Molecular Properties

Compound Nameethyl (2S)-5-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclohexanecarbonylamino)pentanoate
PubChem CID142633827
Molecular FormulaC36H54N6O4
Molecular Weight634.87 g/mol
Exact Mass634.42
IUPAC Nameethyl (2S)-5-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclohexanecarbonylamino)pentanoate
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CCC[C@H](NC(=O)C3CCCCC3)C(=O)OCC)n(CC)c2c1
InChIInChI=1S/C36H54N6O4/c1-3-41-29(23-26-16-17-27(33(37)38)24-32(26)41)19-18-28-13-8-22-42(28)35(44)31-15-10-21-40(31)20-9-14-30(36(45)46-4-2)39-34(43)25-11-6-5-7-12-25/h16-17,23-25,28,30-31H,3-15,18-22H2,1-2H3,(H3,37,38)(H,39,43)/t28-,30-,31+/m0/s1
InChIKeyHPDYJGCVAPRBPZ-LHGWWSMPSA-N
XLogP4.74
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.87
LogP ≤ 54.74
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)-5-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclohexanecarbonylamino)pentanoate?
The IUPAC name of ethyl (2S)-5-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclohexanecarbonylamino)pentanoate (CID 142633827) is ethyl (2S)-5-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclohexanecarbonylamino)pentanoate.
What is the SMILES notation for ethyl (2S)-5-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclohexanecarbonylamino)pentanoate?
The canonical SMILES for ethyl (2S)-5-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclohexanecarbonylamino)pentanoate is [H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CCC[C@H](NC(=O)C3CCCCC3)C(=O)OCC)n(CC)c2c1.
What is the InChIKey of ethyl (2S)-5-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclohexanecarbonylamino)pentanoate?
The InChIKey is HPDYJGCVAPRBPZ-LHGWWSMPSA-N. The full InChI is InChI=1S/C36H54N6O4/c1-3-41-29(23-26-16-17-27(33(37)38)24-32(26)41)19-18-28-13-8-22-42(28)35(44)31-15-10-21-40(31)20-9-14-30(36(45)46-4-2)39-34(43)25-11-6-5-7-12-25/h16-17,23-25,28,30-31H,3-15,18-22H2,1-2H3,(H3,37,38)(H,39,43)/t28-,30-,31+/m0/s1.
What are the key properties of ethyl (2S)-5-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclohexanecarbonylamino)pentanoate?
ethyl (2S)-5-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclohexanecarbonylamino)pentanoate has a molecular weight of 634.87 g/mol, XLogP of 4.74, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclohexanecarbonylamino)pentanoate is sourced from PubChem (CID 142633827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).