(2S,4R)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenyl-4-phenylmethoxypyrrolidine-2-carboxamide

C28H29Cl2N5O3 — CID 122193045

IUPAC(2S,4R)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenyl-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESCC(=O)Nc1c(Cl)cc(C/N=C(\N)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2c2ccccc2)cc1Cl
InChIInChI=1S/C28H29Cl2N5O3/c1-18(36)33-26-23(29)12-20(13-24(26)30)15-32-28(31)34-27(37)25-14-22(38-17-19-8-4-2-5-9-19)16-35(25)21-10-6-3-7-11-21/h2-13,22,25H,14-17H2,1H3,(H,33,36)(H3,31,32,34,37)/t22-,25+/m1/s1
InChIKeyGNFFCOREKIKKBF-RDGATRHJSA-N
MW554.48 g/mol
LogP4.75
Rot. Bonds8

About (2S,4R)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenyl-4-phenylmethoxypyrrolidine-2-carboxamide

(2S,4R)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenyl-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 122193045) has the molecular formula C28H29Cl2N5O3 and a molecular weight of 554.48 g/mol. Its IUPAC name is (2S,4R)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenyl-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenyl-4-phenylmethoxypyrrolidine-2-carboxamide
PubChem CID122193045
Molecular FormulaC28H29Cl2N5O3
Molecular Weight554.48 g/mol
Exact Mass553.16
IUPAC Name(2S,4R)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenyl-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESCC(=O)Nc1c(Cl)cc(C/N=C(\N)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2c2ccccc2)cc1Cl
InChIInChI=1S/C28H29Cl2N5O3/c1-18(36)33-26-23(29)12-20(13-24(26)30)15-32-28(31)34-27(37)25-14-22(38-17-19-8-4-2-5-9-19)16-35(25)21-10-6-3-7-11-21/h2-13,22,25H,14-17H2,1H3,(H,33,36)(H3,31,32,34,37)/t22-,25+/m1/s1
InChIKeyGNFFCOREKIKKBF-RDGATRHJSA-N
XLogP4.75
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.48
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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,4R)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenyl-4-phenylmethoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenyl-4-phenylmethoxypyrrolidine-2-carboxamide (CID 122193045) is (2S,4R)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenyl-4-phenylmethoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenyl-4-phenylmethoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenyl-4-phenylmethoxypyrrolidine-2-carboxamide is CC(=O)Nc1c(Cl)cc(C/N=C(\N)NC(=O)[C@@H]2C[C@@H](OCc3ccccc3)CN2c2ccccc2)cc1Cl.
What is the InChIKey of (2S,4R)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenyl-4-phenylmethoxypyrrolidine-2-carboxamide?
The InChIKey is GNFFCOREKIKKBF-RDGATRHJSA-N. The full InChI is InChI=1S/C28H29Cl2N5O3/c1-18(36)33-26-23(29)12-20(13-24(26)30)15-32-28(31)34-27(37)25-14-22(38-17-19-8-4-2-5-9-19)16-35(25)21-10-6-3-7-11-21/h2-13,22,25H,14-17H2,1H3,(H,33,36)(H3,31,32,34,37)/t22-,25+/m1/s1.
What are the key properties of (2S,4R)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenyl-4-phenylmethoxypyrrolidine-2-carboxamide?
(2S,4R)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenyl-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 554.48 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenyl-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 122193045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).