(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide

C32H34ClN5O2S — CID 10531434

IUPAC(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
InChIInChI=1S/C32H34ClN5O2S/c1-37(21-22-10-3-2-4-11-22)31(40)28(18-24-20-34-27-15-8-6-13-25(24)27)36-30(39)29-16-9-17-38(29)32(41)35-19-23-12-5-7-14-26(23)33/h2-8,10-15,20,28-29,34H,9,16-19,21H2,1H3,(H,35,41)(H,36,39)/t28-,29-/m0/s1
InChIKeyDHIJPAQVKMWGRO-VMPREFPWSA-N
MW588.18 g/mol
LogP5.05
Rot. Bonds9

About (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide (PubChem CID 10531434) has the molecular formula C32H34ClN5O2S and a molecular weight of 588.18 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
PubChem CID10531434
Molecular FormulaC32H34ClN5O2S
Molecular Weight588.18 g/mol
Exact Mass587.21
IUPAC Name(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl
InChIInChI=1S/C32H34ClN5O2S/c1-37(21-22-10-3-2-4-11-22)31(40)28(18-24-20-34-27-15-8-6-13-25(24)27)36-30(39)29-16-9-17-38(29)32(41)35-19-23-12-5-7-14-26(23)33/h2-8,10-15,20,28-29,34H,9,16-19,21H2,1H3,(H,35,41)(H,36,39)/t28-,29-/m0/s1
InChIKeyDHIJPAQVKMWGRO-VMPREFPWSA-N
XLogP5.05
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.18
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide (CID 10531434) is (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide is CN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=S)NCc1ccccc1Cl.
What is the InChIKey of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
The InChIKey is DHIJPAQVKMWGRO-VMPREFPWSA-N. The full InChI is InChI=1S/C32H34ClN5O2S/c1-37(21-22-10-3-2-4-11-22)31(40)28(18-24-20-34-27-15-8-6-13-25(24)27)36-30(39)29-16-9-17-38(29)32(41)35-19-23-12-5-7-14-26(23)33/h2-8,10-15,20,28-29,34H,9,16-19,21H2,1H3,(H,35,41)(H,36,39)/t28-,29-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide has a molecular weight of 588.18 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 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-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2-chlorophenyl)methylcarbamothioyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10531434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).