[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C20H26ClN3O5 — CID 7531917

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C20H26ClN3O5/c1-12(2)17(24-18(26)14-9-5-6-10-15(14)21)19(27)29-11-16(25)23-20(28)22-13-7-3-4-8-13/h5-6,9-10,12-13,17H,3-4,7-8,11H2,1-2H3,(H,24,26)(H2,22,23,25,28)/t17-/m0/s1
InChIKeySQWYTVTWFXPRKD-KRWDZBQOSA-N
MW423.90 g/mol
LogP2.41
Rot. Bonds7

About [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 7531917) has the molecular formula C20H26ClN3O5 and a molecular weight of 423.90 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID7531917
Molecular FormulaC20H26ClN3O5
Molecular Weight423.90 g/mol
Exact Mass423.16
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C20H26ClN3O5/c1-12(2)17(24-18(26)14-9-5-6-10-15(14)21)19(27)29-11-16(25)23-20(28)22-13-7-3-4-8-13/h5-6,9-10,12-13,17H,3-4,7-8,11H2,1-2H3,(H,24,26)(H2,22,23,25,28)/t17-/m0/s1
InChIKeySQWYTVTWFXPRKD-KRWDZBQOSA-N
XLogP2.41
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 7531917) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is SQWYTVTWFXPRKD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26ClN3O5/c1-12(2)17(24-18(26)14-9-5-6-10-15(14)21)19(27)29-11-16(25)23-20(28)22-13-7-3-4-8-13/h5-6,9-10,12-13,17H,3-4,7-8,11H2,1-2H3,(H,24,26)(H2,22,23,25,28)/t17-/m0/s1.
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 423.90 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7531917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).