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

C22H25Cl2N5O3 — CID 122193039

IUPAC(2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-(3-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc(N2CCC[C@H]2C(=O)N/C(N)=N/Cc2cc(Cl)c(NC(C)=O)c(Cl)c2)c1
InChIInChI=1S/C22H25Cl2N5O3/c1-13(30)27-20-17(23)9-14(10-18(20)24)12-26-22(25)28-21(31)19-7-4-8-29(19)15-5-3-6-16(11-15)32-2/h3,5-6,9-11,19H,4,7-8,12H2,1-2H3,(H,27,30)(H3,25,26,28,31)/t19-/m0/s1
InChIKeyXCMIRMNZMAETLZ-IBGZPJMESA-N
MW478.38 g/mol
LogP3.56
Rot. Bonds6

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

(2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-(3-methoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 122193039) has the molecular formula C22H25Cl2N5O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is (2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-(3-methoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-(3-methoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID122193039
Molecular FormulaC22H25Cl2N5O3
Molecular Weight478.38 g/mol
Exact Mass477.13
IUPAC Name(2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-(3-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1cccc(N2CCC[C@H]2C(=O)N/C(N)=N/Cc2cc(Cl)c(NC(C)=O)c(Cl)c2)c1
InChIInChI=1S/C22H25Cl2N5O3/c1-13(30)27-20-17(23)9-14(10-18(20)24)12-26-22(25)28-21(31)19-7-4-8-29(19)15-5-3-6-16(11-15)32-2/h3,5-6,9-11,19H,4,7-8,12H2,1-2H3,(H,27,30)(H3,25,26,28,31)/t19-/m0/s1
InChIKeyXCMIRMNZMAETLZ-IBGZPJMESA-N
XLogP3.56
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 53.56
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)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-(3-methoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-(3-methoxyphenyl)pyrrolidine-2-carboxamide (CID 122193039) is (2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-(3-methoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-(3-methoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-(3-methoxyphenyl)pyrrolidine-2-carboxamide is COc1cccc(N2CCC[C@H]2C(=O)N/C(N)=N/Cc2cc(Cl)c(NC(C)=O)c(Cl)c2)c1.
What is the InChIKey of (2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-(3-methoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is XCMIRMNZMAETLZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25Cl2N5O3/c1-13(30)27-20-17(23)9-14(10-18(20)24)12-26-22(25)28-21(31)19-7-4-8-29(19)15-5-3-6-16(11-15)32-2/h3,5-6,9-11,19H,4,7-8,12H2,1-2H3,(H,27,30)(H3,25,26,28,31)/t19-/m0/s1.
What are the key properties of (2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-(3-methoxyphenyl)pyrrolidine-2-carboxamide?
(2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-(3-methoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 478.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-1-(3-methoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 122193039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).