(2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide

C18H23ClN4O5 — CID 88985013

IUPAC(2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
SMILESCC(=O)NC1CC=CC(C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC=O)=C1Cl
InChIInChI=1S/C18H23ClN4O5/c1-11(25)22-13-5-2-4-12(16(13)19)17(27)21-10-15(26)23-8-3-6-14(23)18(28)20-7-9-24/h2,4,9,13-14H,3,5-8,10H2,1H3,(H,20,28)(H,21,27)(H,22,25)/t13?,14-/m0/s1
InChIKeyMISJNVZCUQOKRC-KZUDCZAMSA-N
MW410.86 g/mol
LogP-0.63
Rot. Bonds7

About (2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide

(2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide (PubChem CID 88985013) has the molecular formula C18H23ClN4O5 and a molecular weight of 410.86 g/mol. Its IUPAC name is (2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
PubChem CID88985013
Molecular FormulaC18H23ClN4O5
Molecular Weight410.86 g/mol
Exact Mass410.14
IUPAC Name(2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
SMILESCC(=O)NC1CC=CC(C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC=O)=C1Cl
InChIInChI=1S/C18H23ClN4O5/c1-11(25)22-13-5-2-4-12(16(13)19)17(27)21-10-15(26)23-8-3-6-14(23)18(28)20-7-9-24/h2,4,9,13-14H,3,5-8,10H2,1H3,(H,20,28)(H,21,27)(H,22,25)/t13?,14-/m0/s1
InChIKeyMISJNVZCUQOKRC-KZUDCZAMSA-N
XLogP-0.63
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide (CID 88985013) is (2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide is CC(=O)NC1CC=CC(C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC=O)=C1Cl.
What is the InChIKey of (2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
The InChIKey is MISJNVZCUQOKRC-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H23ClN4O5/c1-11(25)22-13-5-2-4-12(16(13)19)17(27)21-10-15(26)23-8-3-6-14(23)18(28)20-7-9-24/h2,4,9,13-14H,3,5-8,10H2,1H3,(H,20,28)(H,21,27)(H,22,25)/t13?,14-/m0/s1.
What are the key properties of (2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide has a molecular weight of 410.86 g/mol, XLogP of -0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(3-acetamido-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]acetyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 88985013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).