[(2S,3S)-1-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-[[(2S)-4-amino-4-oxo-2-(oxolan-3-yloxycarbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] acetate

C29H39F3N4O7 — CID 139721724

About [(2S,3S)-1-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-[[(2S)-4-amino-4-oxo-2-(oxolan-3-yloxycarbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] acetate

[(2S,3S)-1-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-[[(2S)-4-amino-4-oxo-2-(oxolan-3-yloxycarbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] acetate (PubChem CID 139721724) has the molecular formula C29H39F3N4O7 and a molecular weight of 612.65 g/mol. Its IUPAC name is [(2S,3S)-1-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-[[(2S)-4-amino-4-oxo-2-(oxolan-3-yloxycarbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S)-1-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-[[(2S)-4-amino-4-oxo-2-(oxolan-3-yloxycarbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] acetate
• PubChem CID: 139721724
• Molecular Formula: C29H39F3N4O7
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.28
• IUPAC Name: [(2S,3S)-1-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-[[(2S)-4-amino-4-oxo-2-(oxolan-3-yloxycarbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](CN1[C@H](C(F)(F)F)C[C@@H]2CCC[C@@H]21)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC1CCOC1
• InChI: InChI=1S/C29H39F3N4O7/c1-17(37)42-24(15-36-23-9-5-8-19(23)13-25(36)29(30,31)32)21(12-18-6-3-2-4-7-18)34-27(39)22(14-26(33)38)35-28(40)43-20-10-11-41-16-20/h2-4,6-7,19-25H,5,8-16H2,1H3,(H2,33,38)(H,34,39)(H,35,40)/t19-,20?,21-,22-,23-,24-,25-/m0/s1
• InChIKey: ZBWKTRVXLYSACZ-RVWODJEUSA-N
• XLogP: 2.21
• TPSA: 149.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-[[(2S)-4-amino-4-oxo-2-(oxolan-3-yloxycarbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] acetate?

The IUPAC name of [(2S,3S)-1-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-[[(2S)-4-amino-4-oxo-2-(oxolan-3-yloxycarbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] acetate (CID 139721724) is [(2S,3S)-1-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-[[(2S)-4-amino-4-oxo-2-(oxolan-3-yloxycarbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] acetate.

What is the SMILES notation for [(2S,3S)-1-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-[[(2S)-4-amino-4-oxo-2-(oxolan-3-yloxycarbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] acetate?

The canonical SMILES for [(2S,3S)-1-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-[[(2S)-4-amino-4-oxo-2-(oxolan-3-yloxycarbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] acetate is CC(=O)O[C@@H](CN1[C@H](C(F)(F)F)C[C@@H]2CCC[C@@H]21)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC1CCOC1.

What is the InChIKey of [(2S,3S)-1-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-[[(2S)-4-amino-4-oxo-2-(oxolan-3-yloxycarbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] acetate?

The InChIKey is ZBWKTRVXLYSACZ-RVWODJEUSA-N. The full InChI is InChI=1S/C29H39F3N4O7/c1-17(37)42-24(15-36-23-9-5-8-19(23)13-25(36)29(30,31)32)21(12-18-6-3-2-4-7-18)34-27(39)22(14-26(33)38)35-28(40)43-20-10-11-41-16-20/h2-4,6-7,19-25H,5,8-16H2,1H3,(H2,33,38)(H,34,39)(H,35,40)/t19-,20?,21-,22-,23-,24-,25-/m0/s1.

What are the key properties of [(2S,3S)-1-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-[[(2S)-4-amino-4-oxo-2-(oxolan-3-yloxycarbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] acetate?

[(2S,3S)-1-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-[[(2S)-4-amino-4-oxo-2-(oxolan-3-yloxycarbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] acetate has a molecular weight of 612.65 g/mol, XLogP of 2.21, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-1-[(2S,3aS,6aS)-2-(trifluoromethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-[[(2S)-4-amino-4-oxo-2-(oxolan-3-yloxycarbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] acetate is sourced from PubChem (CID 139721724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).