[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

C60H76F3N11O11 — CID 90457254

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 90457254) has the molecular formula C60H76F3N11O11 and a molecular weight of 1184.33 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 90457254
• Molecular Formula: C60H76F3N11O11
• Molecular Weight: 1184.33 g/mol
• Exact Mass: 1183.57
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CC(F)C(CN(C(=O)N[C@@H](C)CO)C(c3nc(-c4cc(F)ccc4F)cn3Cc3ccccc3)C3CCOCC3)C2)cc1
• InChI: InChI=1S/C60H76F3N11O11/c1-37(2)53(70-50(76)14-8-5-9-26-73-51(77)21-22-52(73)78)57(80)69-48(13-10-25-65-58(64)81)56(79)67-44-18-15-40(16-19-44)36-85-60(83)72-31-42(47(63)33-72)32-74(59(82)66-38(3)35-75)54(41-23-27-84-28-24-41)55-68-49(45-29-43(61)17-20-46(45)62)34-71(55)30-39-11-6-4-7-12-39/h4,6-7,11-12,15-22,29,34,37-38,41-42,47-48,53-54,75H,5,8-10,13-14,23-28,30-33,35-36H2,1-3H3,(H,66,82)(H,67,79)(H,69,80)(H,70,76)(H3,64,65,81)/t38-,42?,47?,48-,53-,54?/m0/s1
• InChIKey: JTLSHFDMIZRWRD-UGLHJXLGSA-N
• XLogP: 5.84
• TPSA: 288.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1184.33
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate (CID 90457254) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CC(F)C(CN(C(=O)N[C@@H](C)CO)C(c3nc(-c4cc(F)ccc4F)cn3Cc3ccccc3)C3CCOCC3)C2)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is JTLSHFDMIZRWRD-UGLHJXLGSA-N. The full InChI is InChI=1S/C60H76F3N11O11/c1-37(2)53(70-50(76)14-8-5-9-26-73-51(77)21-22-52(73)78)57(80)69-48(13-10-25-65-58(64)81)56(79)67-44-18-15-40(16-19-44)36-85-60(83)72-31-42(47(63)33-72)32-74(59(82)66-38(3)35-75)54(41-23-27-84-28-24-41)55-68-49(45-29-43(61)17-20-46(45)62)34-71(55)30-39-11-6-4-7-12-39/h4,6-7,11-12,15-22,29,34,37-38,41-42,47-48,53-54,75H,5,8-10,13-14,23-28,30-33,35-36H2,1-3H3,(H,66,82)(H,67,79)(H,69,80)(H,70,76)(H3,64,65,81)/t38-,42?,47?,48-,53-,54?/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 1184.33 g/mol, XLogP of 5.84, 28 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 90457254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).