tert-butyl N-[[(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate

C24H36F3N5O6 — CID 168917197

About tert-butyl N-[[(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate (PubChem CID 168917197) has the molecular formula C24H36F3N5O6 and a molecular weight of 547.58 g/mol. Its IUPAC name is tert-butyl N-[[(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate
• PubChem CID: 168917197
• Molecular Formula: C24H36F3N5O6
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.26
• IUPAC Name: tert-butyl N-[[(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate
• SMILES: CC[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NN(C[C@@H]1CCNC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H36F3N5O6/c1-5-16(29-21(36)24(25,26)27)20(35)31-11-13-7-6-8-15(13)17(31)19(34)30-32(22(37)38-23(2,3)4)12-14-9-10-28-18(14)33/h13-17H,5-12H2,1-4H3,(H,28,33)(H,29,36)(H,30,34)/t13-,14-,15-,16-,17-/m0/s1
• InChIKey: IKTOCGDSGPZDRJ-WOYTXXSLSA-N
• XLogP: 1.48
• TPSA: 137.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate (CID 168917197) is tert-butyl N-[[(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate is CC[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NN(C[C@@H]1CCNC1=O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate?

The InChIKey is IKTOCGDSGPZDRJ-WOYTXXSLSA-N. The full InChI is InChI=1S/C24H36F3N5O6/c1-5-16(29-21(36)24(25,26)27)20(35)31-11-13-7-6-8-15(13)17(31)19(34)30-32(22(37)38-23(2,3)4)12-14-9-10-28-18(14)33/h13-17H,5-12H2,1-4H3,(H,28,33)(H,29,36)(H,30,34)/t13-,14-,15-,16-,17-/m0/s1.

What are the key properties of tert-butyl N-[[(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate?

tert-butyl N-[[(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate has a molecular weight of 547.58 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-N-[[(3S)-2-oxopyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 168917197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).