(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(ethylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C22H35F2N5O5 — CID 143105335

IUPAC(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(ethylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C
InChIInChI=1S/C22H35F2N5O5/c1-5-26-19(32)16(30)13(9-14(23)24)27-18(31)15-12-8-6-7-11(12)10-29(15)20(33)17(22(2,3)4)28-21(25)34/h11-15,17H,5-10H2,1-4H3,(H,26,32)(H,27,31)(H3,25,28,34)/t11-,12-,13-,15-,17+/m0/s1
InChIKeyQGWBFZIDLFNUJX-VERFIZQUSA-N
MW487.55 g/mol
LogP0.54
Rot. Bonds9

About (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(ethylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(ethylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 143105335) has the molecular formula C22H35F2N5O5 and a molecular weight of 487.55 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(ethylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(ethylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID143105335
Molecular FormulaC22H35F2N5O5
Molecular Weight487.55 g/mol
Exact Mass487.26
IUPAC Name(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(ethylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C
InChIInChI=1S/C22H35F2N5O5/c1-5-26-19(32)16(30)13(9-14(23)24)27-18(31)15-12-8-6-7-11(12)10-29(15)20(33)17(22(2,3)4)28-21(25)34/h11-15,17H,5-10H2,1-4H3,(H,26,32)(H,27,31)(H3,25,28,34)/t11-,12-,13-,15-,17+/m0/s1
InChIKeyQGWBFZIDLFNUJX-VERFIZQUSA-N
XLogP0.54
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(ethylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(ethylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(ethylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 143105335) is (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(ethylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(ethylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(ethylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(N)=O)C(C)(C)C.
What is the InChIKey of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(ethylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is QGWBFZIDLFNUJX-VERFIZQUSA-N. The full InChI is InChI=1S/C22H35F2N5O5/c1-5-26-19(32)16(30)13(9-14(23)24)27-18(31)15-12-8-6-7-11(12)10-29(15)20(33)17(22(2,3)4)28-21(25)34/h11-15,17H,5-10H2,1-4H3,(H,26,32)(H,27,31)(H3,25,28,34)/t11-,12-,13-,15-,17+/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(ethylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(ethylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 487.55 g/mol, XLogP of 0.54, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(ethylamino)-5,5-difluoro-1,2-dioxopentan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 143105335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).