N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C26H36F3N7O7S — CID 59713252

About N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 59713252) has the molecular formula C26H36F3N7O7S and a molecular weight of 647.68 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 59713252
• Molecular Formula: C26H36F3N7O7S
• Molecular Weight: 647.68 g/mol
• Exact Mass: 647.23
• IUPAC Name: N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: CC(C)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1nc(C(F)(F)F)c(CO)s1
• InChI: InChI=1S/C26H36F3N7O7S/c1-14(2)20(33-17(38)8-4-3-5-12-36-18(39)9-10-19(36)40)23(42)32-15(7-6-11-31-24(30)43)22(41)35-25-34-21(26(27,28)29)16(13-37)44-25/h9-10,14-15,20,37H,3-8,11-13H2,1-2H3,(H,32,42)(H,33,38)(H3,30,31,43)(H,34,35,41)/t15-,20-/m1/s1
• InChIKey: IEJVRSKBWANXCU-FOIQADDNSA-N
• XLogP: 1.15
• TPSA: 212.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.68
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 59713252) is N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is CC(C)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1nc(C(F)(F)F)c(CO)s1.

What is the InChIKey of N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is IEJVRSKBWANXCU-FOIQADDNSA-N. The full InChI is InChI=1S/C26H36F3N7O7S/c1-14(2)20(33-17(38)8-4-3-5-12-36-18(39)9-10-19(36)40)23(42)32-15(7-6-11-31-24(30)43)22(41)35-25-34-21(26(27,28)29)16(13-37)44-25/h9-10,14-15,20,37H,3-8,11-13H2,1-2H3,(H,32,42)(H,33,38)(H3,30,31,43)(H,34,35,41)/t15-,20-/m1/s1.

What are the key properties of N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 647.68 g/mol, XLogP of 1.15, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[[5-(hydroxymethyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 59713252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).