(3aR,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide

C28H47N5O6 — CID 23647813

IUPAC(3aR,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
SMILESCC(C)(C)NC(=O)NC(C(=O)N1C[C@@H]2OC(C)(C)C[C@@H]2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C
InChIInChI=1S/C28H47N5O6/c1-26(2,3)21(31-25(38)32-27(4,5)6)24(37)33-14-18-16(13-28(7,8)39-18)19(33)23(36)30-17(20(34)22(29)35)12-15-10-9-11-15/h15-19,21H,9-14H2,1-8H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t16-,17?,18-,19?,21?/m0/s1
InChIKeyVPHHRKBHKCXJIE-MHBFLPFYSA-N
MW549.71 g/mol
LogP1.62
Rot. Bonds8

About (3aR,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide

(3aR,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide (PubChem CID 23647813) has the molecular formula C28H47N5O6 and a molecular weight of 549.71 g/mol. Its IUPAC name is (3aR,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
PubChem CID23647813
Molecular FormulaC28H47N5O6
Molecular Weight549.71 g/mol
Exact Mass549.35
IUPAC Name(3aR,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide
SMILESCC(C)(C)NC(=O)NC(C(=O)N1C[C@@H]2OC(C)(C)C[C@@H]2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C
InChIInChI=1S/C28H47N5O6/c1-26(2,3)21(31-25(38)32-27(4,5)6)24(37)33-14-18-16(13-28(7,8)39-18)19(33)23(36)30-17(20(34)22(29)35)12-15-10-9-11-15/h15-19,21H,9-14H2,1-8H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t16-,17?,18-,19?,21?/m0/s1
InChIKeyVPHHRKBHKCXJIE-MHBFLPFYSA-N
XLogP1.62
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.71
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide with MolForge

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Related Compounds

CID 23647815
CID 23647815
CID 44422893
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CID 170064001
CID 170064001
CID 57842177
CID 57842177
CID 57842385
CID 57842385
CID 57842463
CID 57842463
CID 57846411
CID 57846411
CID 57846547
CID 57846547
CID 57846591
CID 57846591
CID 57846633
CID 57846633
CID 58769741
CID 58769741
CID 58799547
CID 58799547

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide?
The IUPAC name of (3aR,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide (CID 23647813) is (3aR,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide.
What is the SMILES notation for (3aR,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide?
The canonical SMILES for (3aR,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide is CC(C)(C)NC(=O)NC(C(=O)N1C[C@@H]2OC(C)(C)C[C@@H]2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C.
What is the InChIKey of (3aR,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide?
The InChIKey is VPHHRKBHKCXJIE-MHBFLPFYSA-N. The full InChI is InChI=1S/C28H47N5O6/c1-26(2,3)21(31-25(38)32-27(4,5)6)24(37)33-14-18-16(13-28(7,8)39-18)19(33)23(36)30-17(20(34)22(29)35)12-15-10-9-11-15/h15-19,21H,9-14H2,1-8H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t16-,17?,18-,19?,21?/m0/s1.
What are the key properties of (3aR,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide?
(3aR,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide has a molecular weight of 549.71 g/mol, XLogP of 1.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-5-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxamide is sourced from PubChem (CID 23647813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).