(4S)-5-[[(2S)-1-[[(2S)-1-[4-[2-[7-[(Z)-1-amino-2-[6-(difluoromethyl)-2-pyridinyl]-2-(methylamino)ethenyl]quinoxalin-2-yl]oxyethylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid

C58H75F2N13O16 — CID 166923541

About (4S)-5-[[(2S)-1-[[(2S)-1-[4-[2-[7-[(Z)-1-amino-2-[6-(difluoromethyl)-2-pyridinyl]-2-(methylamino)ethenyl]quinoxalin-2-yl]oxyethylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-[4-[2-[7-[(Z)-1-amino-2-[6-(difluoromethyl)-2-pyridinyl]-2-(methylamino)ethenyl]quinoxalin-2-yl]oxyethylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid (PubChem CID 166923541) has the molecular formula C58H75F2N13O16 and a molecular weight of 1248.31 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[4-[2-[7-[(Z)-1-amino-2-[6-(difluoromethyl)-2-pyridinyl]-2-(methylamino)ethenyl]quinoxalin-2-yl]oxyethylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-[4-[2-[7-[(Z)-1-amino-2-[6-(difluoromethyl)-2-pyridinyl]-2-(methylamino)ethenyl]quinoxalin-2-yl]oxyethylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
• PubChem CID: 166923541
• Molecular Formula: C58H75F2N13O16
• Molecular Weight: 1248.31 g/mol
• Exact Mass: 1247.54
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[4-[2-[7-[(Z)-1-amino-2-[6-(difluoromethyl)-2-pyridinyl]-2-(methylamino)ethenyl]quinoxalin-2-yl]oxyethylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
• SMILES: CN/C(=C(\N)c1ccc2ncc(OCCNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2c1)c1cccc(C(F)F)n1
• InChI: InChI=1S/C58H75F2N13O16/c1-35(2)51(72-55(80)43(15-18-49(77)78)69-45(74)19-23-84-26-28-86-30-31-87-29-27-85-25-22-73-47(75)16-17-48(73)76)56(81)71-42(8-5-20-64-57(62)82)54(79)67-38-12-9-36(10-13-38)34-89-58(83)65-21-24-88-46-33-66-39-14-11-37(32-44(39)70-46)50(61)52(63-3)40-6-4-7-41(68-40)53(59)60/h4,6-7,9-14,16-17,32-33,35,42-43,51,53,63H,5,8,15,18-31,34,61H2,1-3H3,(H,65,83)(H,67,79)(H,69,74)(H,71,81)(H,72,80)(H,77,78)(H3,62,64,82)/b52-50-/t42-,43-,51-/m0/s1
• InChIKey: MMRPDTAYHSBDBY-YBUMWKOLSA-N
• XLogP: 2.02
• TPSA: 407.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.31
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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 (4S)-5-[[(2S)-1-[[(2S)-1-[4-[2-[7-[(Z)-1-amino-2-[6-(difluoromethyl)-2-pyridinyl]-2-(methylamino)ethenyl]quinoxalin-2-yl]oxyethylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[4-[2-[7-[(Z)-1-amino-2-[6-(difluoromethyl)-2-pyridinyl]-2-(methylamino)ethenyl]quinoxalin-2-yl]oxyethylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid (CID 166923541) is (4S)-5-[[(2S)-1-[[(2S)-1-[4-[2-[7-[(Z)-1-amino-2-[6-(difluoromethyl)-2-pyridinyl]-2-(methylamino)ethenyl]quinoxalin-2-yl]oxyethylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-[4-[2-[7-[(Z)-1-amino-2-[6-(difluoromethyl)-2-pyridinyl]-2-(methylamino)ethenyl]quinoxalin-2-yl]oxyethylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-[4-[2-[7-[(Z)-1-amino-2-[6-(difluoromethyl)-2-pyridinyl]-2-(methylamino)ethenyl]quinoxalin-2-yl]oxyethylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid is CN/C(=C(\N)c1ccc2ncc(OCCNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2c1)c1cccc(C(F)F)n1.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-[4-[2-[7-[(Z)-1-amino-2-[6-(difluoromethyl)-2-pyridinyl]-2-(methylamino)ethenyl]quinoxalin-2-yl]oxyethylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

The InChIKey is MMRPDTAYHSBDBY-YBUMWKOLSA-N. The full InChI is InChI=1S/C58H75F2N13O16/c1-35(2)51(72-55(80)43(15-18-49(77)78)69-45(74)19-23-84-26-28-86-30-31-87-29-27-85-25-22-73-47(75)16-17-48(73)76)56(81)71-42(8-5-20-64-57(62)82)54(79)67-38-12-9-36(10-13-38)34-89-58(83)65-21-24-88-46-33-66-39-14-11-37(32-44(39)70-46)50(61)52(63-3)40-6-4-7-41(68-40)53(59)60/h4,6-7,9-14,16-17,32-33,35,42-43,51,53,63H,5,8,15,18-31,34,61H2,1-3H3,(H,65,83)(H,67,79)(H,69,74)(H,71,81)(H,72,80)(H,77,78)(H3,62,64,82)/b52-50-/t42-,43-,51-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-[4-[2-[7-[(Z)-1-amino-2-[6-(difluoromethyl)-2-pyridinyl]-2-(methylamino)ethenyl]quinoxalin-2-yl]oxyethylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-1-[4-[2-[7-[(Z)-1-amino-2-[6-(difluoromethyl)-2-pyridinyl]-2-(methylamino)ethenyl]quinoxalin-2-yl]oxyethylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid has a molecular weight of 1248.31 g/mol, XLogP of 2.02, 40 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-[4-[2-[7-[(Z)-1-amino-2-[6-(difluoromethyl)-2-pyridinyl]-2-(methylamino)ethenyl]quinoxalin-2-yl]oxyethylcarbamoyloxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 166923541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).