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

C28H39FN6O4 — CID 139809106

IUPAC(2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoic acid
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CC[C@H](NC(C)=O)C(=O)O)n(CCF)c2c1
InChIInChI=1S/C28H39FN6O4/c1-18(36)32-23(28(38)39)10-14-33-12-3-5-24(33)27(37)35-13-2-4-21(35)8-9-22-16-19-6-7-20(26(30)31)17-25(19)34(22)15-11-29/h6-7,16-17,21,23-24H,2-5,8-15H2,1H3,(H3,30,31)(H,32,36)(H,38,39)/t21-,23-,24+/m0/s1
InChIKeyFFPVBHNUFOQESX-OEMFJLHTSA-N
MW542.66 g/mol
LogP2.26
Rot. Bonds12

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

(2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 139809106) has the molecular formula C28H39FN6O4 and a molecular weight of 542.66 g/mol. Its IUPAC name is (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoic acid
PubChem CID139809106
Molecular FormulaC28H39FN6O4
Molecular Weight542.66 g/mol
Exact Mass542.30
IUPAC Name(2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoic acid
SMILES[H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CC[C@H](NC(C)=O)C(=O)O)n(CCF)c2c1
InChIInChI=1S/C28H39FN6O4/c1-18(36)32-23(28(38)39)10-14-33-12-3-5-24(33)27(37)35-13-2-4-21(35)8-9-22-16-19-6-7-20(26(30)31)17-25(19)34(22)15-11-29/h6-7,16-17,21,23-24H,2-5,8-15H2,1H3,(H3,30,31)(H,32,36)(H,38,39)/t21-,23-,24+/m0/s1
InChIKeyFFPVBHNUFOQESX-OEMFJLHTSA-N
XLogP2.26
TPSA144.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 52.26
H-Bond Donors ≤ 54
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 (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoic acid (CID 139809106) is (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoic acid is [H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)[C@H]3CCCN3CC[C@H](NC(C)=O)C(=O)O)n(CCF)c2c1.
What is the InChIKey of (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is FFPVBHNUFOQESX-OEMFJLHTSA-N. The full InChI is InChI=1S/C28H39FN6O4/c1-18(36)32-23(28(38)39)10-14-33-12-3-5-24(33)27(37)35-13-2-4-21(35)8-9-22-16-19-6-7-20(26(30)31)17-25(19)34(22)15-11-29/h6-7,16-17,21,23-24H,2-5,8-15H2,1H3,(H3,30,31)(H,32,36)(H,38,39)/t21-,23-,24+/m0/s1.
What are the key properties of (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoic acid?
(2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 542.66 g/mol, XLogP of 2.26, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-[(2R)-2-[(2S)-2-[2-[6-carbamimidoyl-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 139809106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).