[(3S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenyl-3-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl] carbamate

C34H49F3N6O7 — CID 134306154

About [(3S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenyl-3-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl] carbamate

[(3S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenyl-3-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl] carbamate (PubChem CID 134306154) has the molecular formula C34H49F3N6O7 and a molecular weight of 710.80 g/mol. Its IUPAC name is [(3S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenyl-3-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl] carbamate.

Molecular Properties

• Compound Name: [(3S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenyl-3-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl] carbamate
• PubChem CID: 134306154
• Molecular Formula: C34H49F3N6O7
• Molecular Weight: 710.80 g/mol
• Exact Mass: 710.36
• IUPAC Name: [(3S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenyl-3-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl] carbamate
• SMILES: CC(C)C[C@H](NC(=O)C(OC(N)=O)[C@H](Cc1ccccc1)N1CCC(C(F)(F)F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C
• InChI: InChI=1S/C34H49F3N6O7/c1-19(2)16-25(30(46)41-24(18-22-10-13-39-29(22)45)27(44)31(47)40-20(3)4)42-32(48)28(50-33(38)49)26(17-21-8-6-5-7-9-21)43-14-11-23(12-15-43)34(35,36)37/h5-9,19-20,22-26,28H,10-18H2,1-4H3,(H2,38,49)(H,39,45)(H,40,47)(H,41,46)(H,42,48)/t22-,24-,25-,26-,28?/m0/s1
• InChIKey: BRFGTWVMQFISCK-SAIBKCOSSA-N
• XLogP: 1.97
• TPSA: 189.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.80
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenyl-3-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl] carbamate?

The IUPAC name of [(3S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenyl-3-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl] carbamate (CID 134306154) is [(3S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenyl-3-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl] carbamate.

What is the SMILES notation for [(3S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenyl-3-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl] carbamate?

The canonical SMILES for [(3S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenyl-3-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl] carbamate is CC(C)C[C@H](NC(=O)C(OC(N)=O)[C@H](Cc1ccccc1)N1CCC(C(F)(F)F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C.

What is the InChIKey of [(3S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenyl-3-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl] carbamate?

The InChIKey is BRFGTWVMQFISCK-SAIBKCOSSA-N. The full InChI is InChI=1S/C34H49F3N6O7/c1-19(2)16-25(30(46)41-24(18-22-10-13-39-29(22)45)27(44)31(47)40-20(3)4)42-32(48)28(50-33(38)49)26(17-21-8-6-5-7-9-21)43-14-11-23(12-15-43)34(35,36)37/h5-9,19-20,22-26,28H,10-18H2,1-4H3,(H2,38,49)(H,39,45)(H,40,47)(H,41,46)(H,42,48)/t22-,24-,25-,26-,28?/m0/s1.

What are the key properties of [(3S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenyl-3-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl] carbamate?

[(3S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenyl-3-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl] carbamate has a molecular weight of 710.80 g/mol, XLogP of 1.97, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-4-phenyl-3-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl] carbamate is sourced from PubChem (CID 134306154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).