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

C21H23Cl2N5O2 — CID 24772565

IUPAC(2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpyrrolidine-2-carboxamide
SMILESCC(=O)Nc1c(Cl)cc(C/N=C(\N)NC(=O)[C@@H]2CCCN2c2ccccc2)cc1Cl
InChIInChI=1S/C21H23Cl2N5O2/c1-13(29)26-19-16(22)10-14(11-17(19)23)12-25-21(24)27-20(30)18-8-5-9-28(18)15-6-3-2-4-7-15/h2-4,6-7,10-11,18H,5,8-9,12H2,1H3,(H,26,29)(H3,24,25,27,30)/t18-/m0/s1
InChIKeyBCQSEFIOHSNABX-SFHVURJKSA-N
MW448.35 g/mol
LogP3.55
Rot. Bonds5

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

(2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpyrrolidine-2-carboxamide (PubChem CID 24772565) has the molecular formula C21H23Cl2N5O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is (2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpyrrolidine-2-carboxamide
PubChem CID24772565
Molecular FormulaC21H23Cl2N5O2
Molecular Weight448.35 g/mol
Exact Mass447.12
IUPAC Name(2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpyrrolidine-2-carboxamide
SMILESCC(=O)Nc1c(Cl)cc(C/N=C(\N)NC(=O)[C@@H]2CCCN2c2ccccc2)cc1Cl
InChIInChI=1S/C21H23Cl2N5O2/c1-13(29)26-19-16(22)10-14(11-17(19)23)12-25-21(24)27-20(30)18-8-5-9-28(18)15-6-3-2-4-7-15/h2-4,6-7,10-11,18H,5,8-9,12H2,1H3,(H,26,29)(H3,24,25,27,30)/t18-/m0/s1
InChIKeyBCQSEFIOHSNABX-SFHVURJKSA-N
XLogP3.55
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpyrrolidine-2-carboxamide (CID 24772565) is (2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpyrrolidine-2-carboxamide is CC(=O)Nc1c(Cl)cc(C/N=C(\N)NC(=O)[C@@H]2CCCN2c2ccccc2)cc1Cl.
What is the InChIKey of (2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpyrrolidine-2-carboxamide?
The InChIKey is BCQSEFIOHSNABX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23Cl2N5O2/c1-13(29)26-19-16(22)10-14(11-17(19)23)12-25-21(24)27-20(30)18-8-5-9-28(18)15-6-3-2-4-7-15/h2-4,6-7,10-11,18H,5,8-9,12H2,1H3,(H,26,29)(H3,24,25,27,30)/t18-/m0/s1.
What are the key properties of (2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpyrrolidine-2-carboxamide?
(2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpyrrolidine-2-carboxamide has a molecular weight of 448.35 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 24772565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).