(3aS,6aR)-2-[2-[(2-acetamidoacetyl)amino]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C14H21N3O5 — CID 120682215

IUPAC(3aS,6aR)-2-[2-[(2-acetamidoacetyl)amino]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(=O)NCC(=O)NCC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H21N3O5/c1-9(18)15-5-11(19)16-6-12(20)17-7-10-3-2-4-14(10,8-17)13(21)22/h10H,2-8H2,1H3,(H,15,18)(H,16,19)(H,21,22)/t10-,14+/m0/s1
InChIKeyBRPWGQTUVXHPRE-IINYFYTJSA-N
MW311.34 g/mol
LogP-1.05
Rot. Bonds5

About (3aS,6aR)-2-[2-[(2-acetamidoacetyl)amino]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-[(2-acetamidoacetyl)amino]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682215) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-[(2-acetamidoacetyl)amino]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-[(2-acetamidoacetyl)amino]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682215
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name(3aS,6aR)-2-[2-[(2-acetamidoacetyl)amino]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(=O)NCC(=O)NCC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H21N3O5/c1-9(18)15-5-11(19)16-6-12(20)17-7-10-3-2-4-14(10,8-17)13(21)22/h10H,2-8H2,1H3,(H,15,18)(H,16,19)(H,21,22)/t10-,14+/m0/s1
InChIKeyBRPWGQTUVXHPRE-IINYFYTJSA-N
XLogP-1.05
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[2-[(2-acetamidoacetyl)amino]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122009171
(3aS,6aR)-2-(2-acetamidopropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684042
(3aS,6aR)-2-(3,5-dimethylhexanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683588
(3aS,6aR)-2-(3-methylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682270
(3aS,6aR)-2-(2-ethoxyacetyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683191
(3aS,6aR)-2-[2-(2-methylpropylsulfonyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681902
(3aS,6aR)-2-(3-cyclopentylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682941
(3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682757
(3aS,6aR)-2-(4-morpholin-4-yl-4-oxobutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683469
(3aS,6aR)-2-[(1-cyclopropylcyclobutyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122007561
(3aS,6aR)-2-(6-methylhept-5-en-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016198

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-[(2-acetamidoacetyl)amino]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-[(2-acetamidoacetyl)amino]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682215) is (3aS,6aR)-2-[2-[(2-acetamidoacetyl)amino]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-[(2-acetamidoacetyl)amino]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-[(2-acetamidoacetyl)amino]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC(=O)NCC(=O)NCC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-[(2-acetamidoacetyl)amino]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is BRPWGQTUVXHPRE-IINYFYTJSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-9(18)15-5-11(19)16-6-12(20)17-7-10-3-2-4-14(10,8-17)13(21)22/h10H,2-8H2,1H3,(H,15,18)(H,16,19)(H,21,22)/t10-,14+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-[(2-acetamidoacetyl)amino]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-[(2-acetamidoacetyl)amino]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of -1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-[(2-acetamidoacetyl)amino]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).