(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[N'-[(2-chlorophenyl)methyl]carbamimidoyl]pyrrolidine-2-carboxamide

C34H36ClN5O2 — CID 10698493

IUPAC(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[N'-[(2-chlorophenyl)methyl]carbamimidoyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1/C(N)=N\Cc1ccccc1Cl
InChIInChI=1S/C34H36ClN5O2/c1-39(23-24-10-3-2-4-11-24)33(42)30(21-25-17-18-26-12-5-6-13-27(26)20-25)38-32(41)31-16-9-19-40(31)34(36)37-22-28-14-7-8-15-29(28)35/h2-8,10-15,17-18,20,30-31H,9,16,19,21-23H2,1H3,(H2,36,37)(H,38,41)/t30-,31-/m0/s1
InChIKeyLKIRBVMNNGVMKU-CONSDPRKSA-N
MW582.15 g/mol
LogP5.16
Rot. Bonds9

About (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[N'-[(2-chlorophenyl)methyl]carbamimidoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[N'-[(2-chlorophenyl)methyl]carbamimidoyl]pyrrolidine-2-carboxamide (PubChem CID 10698493) has the molecular formula C34H36ClN5O2 and a molecular weight of 582.15 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[N'-[(2-chlorophenyl)methyl]carbamimidoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[N'-[(2-chlorophenyl)methyl]carbamimidoyl]pyrrolidine-2-carboxamide
PubChem CID10698493
Molecular FormulaC34H36ClN5O2
Molecular Weight582.15 g/mol
Exact Mass581.26
IUPAC Name(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[N'-[(2-chlorophenyl)methyl]carbamimidoyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1/C(N)=N\Cc1ccccc1Cl
InChIInChI=1S/C34H36ClN5O2/c1-39(23-24-10-3-2-4-11-24)33(42)30(21-25-17-18-26-12-5-6-13-27(26)20-25)38-32(41)31-16-9-19-40(31)34(36)37-22-28-14-7-8-15-29(28)35/h2-8,10-15,17-18,20,30-31H,9,16,19,21-23H2,1H3,(H2,36,37)(H,38,41)/t30-,31-/m0/s1
InChIKeyLKIRBVMNNGVMKU-CONSDPRKSA-N
XLogP5.16
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.15
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[N'-[(2-chlorophenyl)methyl]carbamimidoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[N'-[(2-chlorophenyl)methyl]carbamimidoyl]pyrrolidine-2-carboxamide (CID 10698493) is (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[N'-[(2-chlorophenyl)methyl]carbamimidoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[N'-[(2-chlorophenyl)methyl]carbamimidoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[N'-[(2-chlorophenyl)methyl]carbamimidoyl]pyrrolidine-2-carboxamide is CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1/C(N)=N\Cc1ccccc1Cl.
What is the InChIKey of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[N'-[(2-chlorophenyl)methyl]carbamimidoyl]pyrrolidine-2-carboxamide?
The InChIKey is LKIRBVMNNGVMKU-CONSDPRKSA-N. The full InChI is InChI=1S/C34H36ClN5O2/c1-39(23-24-10-3-2-4-11-24)33(42)30(21-25-17-18-26-12-5-6-13-27(26)20-25)38-32(41)31-16-9-19-40(31)34(36)37-22-28-14-7-8-15-29(28)35/h2-8,10-15,17-18,20,30-31H,9,16,19,21-23H2,1H3,(H2,36,37)(H,38,41)/t30-,31-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[N'-[(2-chlorophenyl)methyl]carbamimidoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[N'-[(2-chlorophenyl)methyl]carbamimidoyl]pyrrolidine-2-carboxamide has a molecular weight of 582.15 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[N'-[(2-chlorophenyl)methyl]carbamimidoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10698493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).