[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[2-fluoro-5-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)phenyl]pyrazol-1-yl]ethyl]carbamate

C51H59FN12O8 — CID 163250526

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[2-fluoro-5-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)phenyl]pyrazol-1-yl]ethyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[2-fluoro-5-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)phenyl]pyrazol-1-yl]ethyl]carbamate (PubChem CID 163250526) has the molecular formula C51H59FN12O8 and a molecular weight of 987.11 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 N-[2-[4-[2-fluoro-5-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)phenyl]pyrazol-1-yl]ethyl]carbamate.

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 N-[2-[4-[2-fluoro-5-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)phenyl]pyrazol-1-yl]ethyl]carbamate
• PubChem CID: 163250526
• Molecular Formula: C51H59FN12O8
• Molecular Weight: 987.11 g/mol
• Exact Mass: 986.46
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[2-fluoro-5-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)phenyl]pyrazol-1-yl]ethyl]carbamate
• 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)NCCn2cc(-c3cc(-c4c(-c5ccccn5)nn5c4CCC5)ccc3F)cn2)cc1
• InChI: InChI=1S/C51H59FN12O8/c1-32(2)46(60-42(65)13-4-3-7-25-63-43(66)20-21-44(63)67)49(69)59-40(11-8-23-55-50(53)70)48(68)58-36-17-14-33(15-18-36)31-72-51(71)56-24-27-62-30-35(29-57-62)37-28-34(16-19-38(37)52)45-41-12-9-26-64(41)61-47(45)39-10-5-6-22-54-39/h5-6,10,14-22,28-30,32,40,46H,3-4,7-9,11-13,23-27,31H2,1-2H3,(H,56,71)(H,58,68)(H,59,69)(H,60,65)(H3,53,55,70)/t40-,46-/m0/s1
• InChIKey: LSDYVNXPFRMGQZ-QBPIONHWSA-N
• XLogP: 4.99
• TPSA: 266.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.11
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	6
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 N-[2-[4-[2-fluoro-5-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)phenyl]pyrazol-1-yl]ethyl]carbamate?

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 N-[2-[4-[2-fluoro-5-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)phenyl]pyrazol-1-yl]ethyl]carbamate (CID 163250526) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[2-fluoro-5-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)phenyl]pyrazol-1-yl]ethyl]carbamate.

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 N-[2-[4-[2-fluoro-5-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)phenyl]pyrazol-1-yl]ethyl]carbamate?

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 N-[2-[4-[2-fluoro-5-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)phenyl]pyrazol-1-yl]ethyl]carbamate 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)NCCn2cc(-c3cc(-c4c(-c5ccccn5)nn5c4CCC5)ccc3F)cn2)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 N-[2-[4-[2-fluoro-5-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)phenyl]pyrazol-1-yl]ethyl]carbamate?

The InChIKey is LSDYVNXPFRMGQZ-QBPIONHWSA-N. The full InChI is InChI=1S/C51H59FN12O8/c1-32(2)46(60-42(65)13-4-3-7-25-63-43(66)20-21-44(63)67)49(69)59-40(11-8-23-55-50(53)70)48(68)58-36-17-14-33(15-18-36)31-72-51(71)56-24-27-62-30-35(29-57-62)37-28-34(16-19-38(37)52)45-41-12-9-26-64(41)61-47(45)39-10-5-6-22-54-39/h5-6,10,14-22,28-30,32,40,46H,3-4,7-9,11-13,23-27,31H2,1-2H3,(H,56,71)(H,58,68)(H,59,69)(H,60,65)(H3,53,55,70)/t40-,46-/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 N-[2-[4-[2-fluoro-5-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)phenyl]pyrazol-1-yl]ethyl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[2-fluoro-5-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)phenyl]pyrazol-1-yl]ethyl]carbamate has a molecular weight of 987.11 g/mol, XLogP of 4.99, 24 rotatable bonds, 6 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 N-[2-[4-[2-fluoro-5-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)phenyl]pyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 163250526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).