ethyl (3S)-3-amino-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxobutanoate

C28H40N6O4 — CID 139888061

IUPACethyl (3S)-3-amino-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxobutanoate
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3C[C@H](N)C(=O)C(=O)OCC)n(CC)c2c1
InChIInChI=1S/C28H40N6O4/c1-3-33-21(15-18-9-10-19(26(30)31)16-24(18)33)12-11-20-7-5-14-34(20)27(36)23-8-6-13-32(23)17-22(29)25(35)28(37)38-4-2/h9-10,15-16,20,22-23H,3-8,11-14,17,29H2,1-2H3,(H3,30,31)/t20-,22-,23+/m0/s1
InChIKeyCPWWJMJJXNWUMD-ACIOBRDBSA-N
MW524.67 g/mol
LogP1.79
Rot. Bonds11

About ethyl (3S)-3-amino-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxobutanoate

ethyl (3S)-3-amino-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxobutanoate (PubChem CID 139888061) has the molecular formula C28H40N6O4 and a molecular weight of 524.67 g/mol. Its IUPAC name is ethyl (3S)-3-amino-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxobutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxobutanoate
PubChem CID139888061
Molecular FormulaC28H40N6O4
Molecular Weight524.67 g/mol
Exact Mass524.31
IUPAC Nameethyl (3S)-3-amino-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxobutanoate
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3C[C@H](N)C(=O)C(=O)OCC)n(CC)c2c1
InChIInChI=1S/C28H40N6O4/c1-3-33-21(15-18-9-10-19(26(30)31)16-24(18)33)12-11-20-7-5-14-34(20)27(36)23-8-6-13-32(23)17-22(29)25(35)28(37)38-4-2/h9-10,15-16,20,22-23H,3-8,11-14,17,29H2,1-2H3,(H3,30,31)/t20-,22-,23+/m0/s1
InChIKeyCPWWJMJJXNWUMD-ACIOBRDBSA-N
XLogP1.79
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (3S)-3-amino-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxobutanoate?
The IUPAC name of ethyl (3S)-3-amino-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxobutanoate (CID 139888061) is ethyl (3S)-3-amino-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxobutanoate.
What is the SMILES notation for ethyl (3S)-3-amino-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxobutanoate?
The canonical SMILES for ethyl (3S)-3-amino-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxobutanoate is [H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3C[C@H](N)C(=O)C(=O)OCC)n(CC)c2c1.
What is the InChIKey of ethyl (3S)-3-amino-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxobutanoate?
The InChIKey is CPWWJMJJXNWUMD-ACIOBRDBSA-N. The full InChI is InChI=1S/C28H40N6O4/c1-3-33-21(15-18-9-10-19(26(30)31)16-24(18)33)12-11-20-7-5-14-34(20)27(36)23-8-6-13-32(23)17-22(29)25(35)28(37)38-4-2/h9-10,15-16,20,22-23H,3-8,11-14,17,29H2,1-2H3,(H3,30,31)/t20-,22-,23+/m0/s1.
What are the key properties of ethyl (3S)-3-amino-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxobutanoate?
ethyl (3S)-3-amino-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxobutanoate has a molecular weight of 524.67 g/mol, XLogP of 1.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-4-[(2R)-2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxobutanoate is sourced from PubChem (CID 139888061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).