9H-fluoren-9-ylmethyl (2S,4R)-2-[(5-carbamimidoylthiophen-2-yl)methyl-ethylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-1-carboxylate

C35H35ClN4O4S — CID 59765405

IUPAC9H-fluoren-9-ylmethyl (2S,4R)-2-[(5-carbamimidoylthiophen-2-yl)methyl-ethylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(CN(CC)C(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)OCC2c3ccccc3-c3ccccc32)s1
InChIInChI=1S/C35H35ClN4O4S/c1-2-39(19-25-15-16-32(45-25)33(37)38)34(41)31-17-24(43-20-22-11-13-23(36)14-12-22)18-40(31)35(42)44-21-30-28-9-5-3-7-26(28)27-8-4-6-10-29(27)30/h3-16,24,30-31H,2,17-21H2,1H3,(H3,37,38)/t24-,31+/m1/s1
InChIKeyXQUGHAQHZFYETQ-XJFCNFDWSA-N
MW643.21 g/mol
LogP6.64
Rot. Bonds10

About 9H-fluoren-9-ylmethyl (2S,4R)-2-[(5-carbamimidoylthiophen-2-yl)methyl-ethylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (2S,4R)-2-[(5-carbamimidoylthiophen-2-yl)methyl-ethylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-1-carboxylate (PubChem CID 59765405) has the molecular formula C35H35ClN4O4S and a molecular weight of 643.21 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S,4R)-2-[(5-carbamimidoylthiophen-2-yl)methyl-ethylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S,4R)-2-[(5-carbamimidoylthiophen-2-yl)methyl-ethylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-1-carboxylate
PubChem CID59765405
Molecular FormulaC35H35ClN4O4S
Molecular Weight643.21 g/mol
Exact Mass642.21
IUPAC Name9H-fluoren-9-ylmethyl (2S,4R)-2-[(5-carbamimidoylthiophen-2-yl)methyl-ethylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(CN(CC)C(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)OCC2c3ccccc3-c3ccccc32)s1
InChIInChI=1S/C35H35ClN4O4S/c1-2-39(19-25-15-16-32(45-25)33(37)38)34(41)31-17-24(43-20-22-11-13-23(36)14-12-22)18-40(31)35(42)44-21-30-28-9-5-3-7-26(28)27-8-4-6-10-29(27)30/h3-16,24,30-31H,2,17-21H2,1H3,(H3,37,38)/t24-,31+/m1/s1
InChIKeyXQUGHAQHZFYETQ-XJFCNFDWSA-N
XLogP6.64
TPSA108.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.21
LogP ≤ 56.64
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 9H-fluoren-9-ylmethyl (2S,4R)-2-[(5-carbamimidoylthiophen-2-yl)methyl-ethylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2S,4R)-2-[(5-carbamimidoylthiophen-2-yl)methyl-ethylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-1-carboxylate (CID 59765405) is 9H-fluoren-9-ylmethyl (2S,4R)-2-[(5-carbamimidoylthiophen-2-yl)methyl-ethylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S,4R)-2-[(5-carbamimidoylthiophen-2-yl)methyl-ethylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S,4R)-2-[(5-carbamimidoylthiophen-2-yl)methyl-ethylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-1-carboxylate is [H]/N=C(\N)c1ccc(CN(CC)C(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)OCC2c3ccccc3-c3ccccc32)s1.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S,4R)-2-[(5-carbamimidoylthiophen-2-yl)methyl-ethylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-1-carboxylate?
The InChIKey is XQUGHAQHZFYETQ-XJFCNFDWSA-N. The full InChI is InChI=1S/C35H35ClN4O4S/c1-2-39(19-25-15-16-32(45-25)33(37)38)34(41)31-17-24(43-20-22-11-13-23(36)14-12-22)18-40(31)35(42)44-21-30-28-9-5-3-7-26(28)27-8-4-6-10-29(27)30/h3-16,24,30-31H,2,17-21H2,1H3,(H3,37,38)/t24-,31+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S,4R)-2-[(5-carbamimidoylthiophen-2-yl)methyl-ethylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl (2S,4R)-2-[(5-carbamimidoylthiophen-2-yl)methyl-ethylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-1-carboxylate has a molecular weight of 643.21 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S,4R)-2-[(5-carbamimidoylthiophen-2-yl)methyl-ethylcarbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59765405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).