ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate

C30H43FN6O4 — CID 142633834

IUPACethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CC[C@H](NC(C)=O)C(=O)OCC)n(CCF)c2c1
InChIInChI=1S/C30H43FN6O4/c1-3-41-30(40)25(34-20(2)38)12-16-35-14-5-7-26(35)29(39)37-15-4-6-23(37)10-11-24-18-21-8-9-22(28(32)33)19-27(21)36(24)17-13-31/h8-9,18-19,23,25-26H,3-7,10-17H2,1-2H3,(H3,32,33)(H,34,38)/t23-,25-,26+/m0/s1
InChIKeyRSXALRHFBNYWEI-AYRHNUGRSA-N
MW570.71 g/mol
LogP2.74
Rot. Bonds13

About ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate

ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate (PubChem CID 142633834) has the molecular formula C30H43FN6O4 and a molecular weight of 570.71 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate
PubChem CID142633834
Molecular FormulaC30H43FN6O4
Molecular Weight570.71 g/mol
Exact Mass570.33
IUPAC Nameethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CC[C@H](NC(C)=O)C(=O)OCC)n(CCF)c2c1
InChIInChI=1S/C30H43FN6O4/c1-3-41-30(40)25(34-20(2)38)12-16-35-14-5-7-26(35)29(39)37-15-4-6-23(37)10-11-24-18-21-8-9-22(28(32)33)19-27(21)36(24)17-13-31/h8-9,18-19,23,25-26H,3-7,10-17H2,1-2H3,(H3,32,33)(H,34,38)/t23-,25-,26+/m0/s1
InChIKeyRSXALRHFBNYWEI-AYRHNUGRSA-N
XLogP2.74
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.71
LogP ≤ 52.74
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)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate?
The IUPAC name of ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate (CID 142633834) is ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate.
What is the SMILES notation for ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate?
The canonical SMILES for ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate is [H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CC[C@H](NC(C)=O)C(=O)OCC)n(CCF)c2c1.
What is the InChIKey of ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate?
The InChIKey is RSXALRHFBNYWEI-AYRHNUGRSA-N. The full InChI is InChI=1S/C30H43FN6O4/c1-3-41-30(40)25(34-20(2)38)12-16-35-14-5-7-26(35)29(39)37-15-4-6-23(37)10-11-24-18-21-8-9-22(28(32)33)19-27(21)36(24)17-13-31/h8-9,18-19,23,25-26H,3-7,10-17H2,1-2H3,(H3,32,33)(H,34,38)/t23-,25-,26+/m0/s1.
What are the key properties of ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate?
ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate has a molecular weight of 570.71 g/mol, XLogP of 2.74, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 142633834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).