[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate

C51H57F3N12O8 — CID 163250564

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-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-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate (PubChem CID 163250564) has the molecular formula C51H57F3N12O8 and a molecular weight of 1023.09 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-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-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-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate
• PubChem CID: 163250564
• Molecular Formula: C51H57F3N12O8
• Molecular Weight: 1023.09 g/mol
• Exact Mass: 1022.44
• 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-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-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)NCCc2cnc3ccc(-c4c(-c5cccc(C(F)(F)F)n5)nn5c4CCC5)cc3n2)cc1
• InChI: InChI=1S/C51H57F3N12O8/c1-30(2)45(63-41(67)13-4-3-5-25-65-42(68)20-21-43(65)69)48(71)62-37(10-7-23-56-49(55)72)47(70)60-33-17-14-31(15-18-33)29-74-50(73)57-24-22-34-28-58-35-19-16-32(27-38(35)59-34)44-39-11-8-26-66(39)64-46(44)36-9-6-12-40(61-36)51(52,53)54/h6,9,12,14-21,27-28,30,37,45H,3-5,7-8,10-11,13,22-26,29H2,1-2H3,(H,57,73)(H,60,70)(H,62,71)(H,63,67)(H3,55,56,72)/t37-,45-/m0/s1
• InChIKey: ANXMZOPXMBKMEF-JJXMVLQZSA-N
• XLogP: 5.49
• TPSA: 274.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1023.09
LogP ≤ 5	5.49
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-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-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-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate (CID 163250564) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-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-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-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-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-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)NCCc2cnc3ccc(-c4c(-c5cccc(C(F)(F)F)n5)nn5c4CCC5)cc3n2)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-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate?

The InChIKey is ANXMZOPXMBKMEF-JJXMVLQZSA-N. The full InChI is InChI=1S/C51H57F3N12O8/c1-30(2)45(63-41(67)13-4-3-5-25-65-42(68)20-21-43(65)69)48(71)62-37(10-7-23-56-49(55)72)47(70)60-33-17-14-31(15-18-33)29-74-50(73)57-24-22-34-28-58-35-19-16-32(27-38(35)59-34)44-39-11-8-26-66(39)64-46(44)36-9-6-12-40(61-36)51(52,53)54/h6,9,12,14-21,27-28,30,37,45H,3-5,7-8,10-11,13,22-26,29H2,1-2H3,(H,57,73)(H,60,70)(H,62,71)(H,63,67)(H3,55,56,72)/t37-,45-/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-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-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-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate has a molecular weight of 1023.09 g/mol, XLogP of 5.49, 23 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-[7-[2-[6-(trifluoromethyl)-2-pyridinyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoxalin-2-yl]ethyl]carbamate is sourced from PubChem (CID 163250564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).