(3S,3aS,6aR)-2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-tert-butyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid

C26H45N3O4 — CID 67424704

IUPAC(3S,3aS,6aR)-2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-tert-butyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)C(NC(=O)C(N)C1CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@@]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C26H45N3O4/c1-24(2,3)20(28-21(30)19(27)16-11-8-7-9-12-16)22(31)29-15-17-13-10-14-18(17)26(29,23(32)33)25(4,5)6/h16-20H,7-15,27H2,1-6H3,(H,28,30)(H,32,33)/t17-,18-,19?,20?,26+/m0/s1
InChIKeySUYHUSVXDBOHKQ-BSLZIJTASA-N
MW463.66 g/mol
LogP3.55
Rot. Bonds5

About (3S,3aS,6aR)-2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-tert-butyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid

(3S,3aS,6aR)-2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-tert-butyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 67424704) has the molecular formula C26H45N3O4 and a molecular weight of 463.66 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-tert-butyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-tert-butyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID67424704
Molecular FormulaC26H45N3O4
Molecular Weight463.66 g/mol
Exact Mass463.34
IUPAC Name(3S,3aS,6aR)-2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-tert-butyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)C(NC(=O)C(N)C1CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@@]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C26H45N3O4/c1-24(2,3)20(28-21(30)19(27)16-11-8-7-9-12-16)22(31)29-15-17-13-10-14-18(17)26(29,23(32)33)25(4,5)6/h16-20H,7-15,27H2,1-6H3,(H,28,30)(H,32,33)/t17-,18-,19?,20?,26+/m0/s1
InChIKeySUYHUSVXDBOHKQ-BSLZIJTASA-N
XLogP3.55
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.66
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aR)-2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-tert-butyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-tert-butyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3S,3aS,6aR)-2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-tert-butyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid (CID 67424704) is (3S,3aS,6aR)-2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-tert-butyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3S,3aS,6aR)-2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-tert-butyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3S,3aS,6aR)-2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-tert-butyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid is CC(C)(C)C(NC(=O)C(N)C1CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@@]1(C(=O)O)C(C)(C)C.
What is the InChIKey of (3S,3aS,6aR)-2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-tert-butyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is SUYHUSVXDBOHKQ-BSLZIJTASA-N. The full InChI is InChI=1S/C26H45N3O4/c1-24(2,3)20(28-21(30)19(27)16-11-8-7-9-12-16)22(31)29-15-17-13-10-14-18(17)26(29,23(32)33)25(4,5)6/h16-20H,7-15,27H2,1-6H3,(H,28,30)(H,32,33)/t17-,18-,19?,20?,26+/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-tert-butyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid?
(3S,3aS,6aR)-2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-tert-butyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 463.66 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-[2-[(2-amino-2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-tert-butyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 67424704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).