(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[2-[7-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoxalin-2-yl]ethylcarbamoyloxymethyl]anilino]pentan-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

C60H75N13O15 — CID 163250613

About (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[2-[7-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoxalin-2-yl]ethylcarbamoyloxymethyl]anilino]pentan-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)-5-(carbamoylamino)-1-oxo-1-[4-[2-[7-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoxalin-2-yl]ethylcarbamoyloxymethyl]anilino]pentan-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 163250613) has the molecular formula C60H75N13O15 and a molecular weight of 1218.34 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[2-[7-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoxalin-2-yl]ethylcarbamoyloxymethyl]anilino]pentan-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)-5-(carbamoylamino)-1-oxo-1-[4-[2-[7-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoxalin-2-yl]ethylcarbamoyloxymethyl]anilino]pentan-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: 163250613
• Molecular Formula: C60H75N13O15
• Molecular Weight: 1218.34 g/mol
• Exact Mass: 1217.55
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[2-[7-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoxalin-2-yl]ethylcarbamoyloxymethyl]anilino]pentan-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: CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCc2cnc3ccc(-c4c(-c5ccccn5)nn5c4CCC5)cc3n2)cc1
• InChI: InChI=1S/C60H75N13O15/c1-38(2)54(70-57(80)46(16-19-52(77)78)68-49(74)21-27-84-29-31-86-33-34-87-32-30-85-28-26-72-50(75)17-18-51(72)76)58(81)69-45(8-5-23-63-59(61)82)56(79)67-41-13-10-39(11-14-41)37-88-60(83)64-24-20-42-36-65-43-15-12-40(35-47(43)66-42)53-48-9-6-25-73(48)71-55(53)44-7-3-4-22-62-44/h3-4,7,10-15,17-18,22,35-36,38,45-46,54H,5-6,8-9,16,19-21,23-34,37H2,1-2H3,(H,64,83)(H,67,79)(H,68,74)(H,69,81)(H,70,80)(H,77,78)(H3,61,63,82)/t45-,46-,54-/m0/s1
• InChIKey: KMDHYDXSJVAEHQ-AIBABTHLSA-N
• XLogP: 2.71
• TPSA: 377.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.34
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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)-5-(carbamoylamino)-1-oxo-1-[4-[2-[7-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoxalin-2-yl]ethylcarbamoyloxymethyl]anilino]pentan-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)-5-(carbamoylamino)-1-oxo-1-[4-[2-[7-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoxalin-2-yl]ethylcarbamoyloxymethyl]anilino]pentan-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 163250613) is (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[2-[7-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoxalin-2-yl]ethylcarbamoyloxymethyl]anilino]pentan-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)-5-(carbamoylamino)-1-oxo-1-[4-[2-[7-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoxalin-2-yl]ethylcarbamoyloxymethyl]anilino]pentan-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)-5-(carbamoylamino)-1-oxo-1-[4-[2-[7-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoxalin-2-yl]ethylcarbamoyloxymethyl]anilino]pentan-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 CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCc2cnc3ccc(-c4c(-c5ccccn5)nn5c4CCC5)cc3n2)cc1.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[2-[7-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoxalin-2-yl]ethylcarbamoyloxymethyl]anilino]pentan-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 KMDHYDXSJVAEHQ-AIBABTHLSA-N. The full InChI is InChI=1S/C60H75N13O15/c1-38(2)54(70-57(80)46(16-19-52(77)78)68-49(74)21-27-84-29-31-86-33-34-87-32-30-85-28-26-72-50(75)17-18-51(72)76)58(81)69-45(8-5-23-63-59(61)82)56(79)67-41-13-10-39(11-14-41)37-88-60(83)64-24-20-42-36-65-43-15-12-40(35-47(43)66-42)53-48-9-6-25-73(48)71-55(53)44-7-3-4-22-62-44/h3-4,7,10-15,17-18,22,35-36,38,45-46,54H,5-6,8-9,16,19-21,23-34,37H2,1-2H3,(H,64,83)(H,67,79)(H,68,74)(H,69,81)(H,70,80)(H,77,78)(H3,61,63,82)/t45-,46-,54-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[2-[7-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoxalin-2-yl]ethylcarbamoyloxymethyl]anilino]pentan-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)-5-(carbamoylamino)-1-oxo-1-[4-[2-[7-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoxalin-2-yl]ethylcarbamoyloxymethyl]anilino]pentan-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 1218.34 g/mol, XLogP of 2.71, 37 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-oxo-1-[4-[2-[7-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoxalin-2-yl]ethylcarbamoyloxymethyl]anilino]pentan-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 163250613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).