[(2S)-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-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamic acid

C27H43F3N6O7 — CID 134306152

About [(2S)-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-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamic acid

[(2S)-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-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamic acid (PubChem CID 134306152) has the molecular formula C27H43F3N6O7 and a molecular weight of 620.67 g/mol. Its IUPAC name is [(2S)-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-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-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-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamic acid
• PubChem CID: 134306152
• Molecular Formula: C27H43F3N6O7
• Molecular Weight: 620.67 g/mol
• Exact Mass: 620.31
• IUPAC Name: [(2S)-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-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CN1CCC(C(F)(F)F)CC1)NC(=O)O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C
• InChI: InChI=1S/C27H43F3N6O7/c1-14(2)11-19(23(39)33-18(12-16-5-8-31-22(16)38)21(37)25(41)32-15(3)4)34-24(40)20(35-26(42)43)13-36-9-6-17(7-10-36)27(28,29)30/h14-20,35H,5-13H2,1-4H3,(H,31,38)(H,32,41)(H,33,39)(H,34,40)(H,42,43)/t16-,18-,19-,20-/m0/s1
• InChIKey: CFTAWTPUNMKFSV-LEAZDLGRSA-N
• XLogP: 0.53
• TPSA: 186.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.67
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-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-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamic acid?

The IUPAC name of [(2S)-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-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamic acid (CID 134306152) is [(2S)-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-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-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-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-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-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamic acid is CC(C)C[C@H](NC(=O)[C@H](CN1CCC(C(F)(F)F)CC1)NC(=O)O)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC(C)C.

What is the InChIKey of [(2S)-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-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamic acid?

The InChIKey is CFTAWTPUNMKFSV-LEAZDLGRSA-N. The full InChI is InChI=1S/C27H43F3N6O7/c1-14(2)11-19(23(39)33-18(12-16-5-8-31-22(16)38)21(37)25(41)32-15(3)4)34-24(40)20(35-26(42)43)13-36-9-6-17(7-10-36)27(28,29)30/h14-20,35H,5-13H2,1-4H3,(H,31,38)(H,32,41)(H,33,39)(H,34,40)(H,42,43)/t16-,18-,19-,20-/m0/s1.

What are the key properties of [(2S)-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-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamic acid?

[(2S)-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-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamic acid has a molecular weight of 620.67 g/mol, XLogP of 0.53, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-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-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 134306152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).