(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-fluoro-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]pyrazol-1-yl]ethylcarbamoyloxymethyl]anilino]-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

C58H72FN13O15 — CID 163250570

About (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-fluoro-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]pyrazol-1-yl]ethylcarbamoyloxymethyl]anilino]-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)-5-(carbamoylamino)-1-[4-[2-[4-[2-fluoro-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]pyrazol-1-yl]ethylcarbamoyloxymethyl]anilino]-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 163250570) has the molecular formula C58H72FN13O15 and a molecular weight of 1210.29 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-fluoro-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]pyrazol-1-yl]ethylcarbamoyloxymethyl]anilino]-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)-5-(carbamoylamino)-1-[4-[2-[4-[2-fluoro-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]pyrazol-1-yl]ethylcarbamoyloxymethyl]anilino]-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: 163250570
• Molecular Formula: C58H72FN13O15
• Molecular Weight: 1210.29 g/mol
• Exact Mass: 1209.53
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-fluoro-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]pyrazol-1-yl]ethylcarbamoyloxymethyl]anilino]-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: 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)NCCn2cc(-c3cc(-c4cn[nH]c4-c4ccccn4)ccc3F)cn2)cc1
• InChI: InChI=1S/C58H72FN13O15/c1-37(2)52(69-55(79)47(14-17-51(76)77)67-48(73)18-24-83-26-28-85-30-31-86-29-27-84-25-23-72-49(74)15-16-50(72)75)56(80)68-46(7-5-20-62-57(60)81)54(78)66-41-11-8-38(9-12-41)36-87-58(82)63-21-22-71-35-40(33-65-71)42-32-39(10-13-44(42)59)43-34-64-70-53(43)45-6-3-4-19-61-45/h3-4,6,8-13,15-16,19,32-35,37,46-47,52H,5,7,14,17-18,20-31,36H2,1-2H3,(H,63,82)(H,64,70)(H,66,78)(H,67,73)(H,68,80)(H,69,79)(H,76,77)(H3,60,62,81)/t46-,47-,52-/m0/s1
• InChIKey: WTKZATMKAAFPNJ-FZKQXTKSSA-N
• XLogP: 2.81
• TPSA: 380.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.29
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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-[4-[2-[4-[2-fluoro-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]pyrazol-1-yl]ethylcarbamoyloxymethyl]anilino]-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)-5-(carbamoylamino)-1-[4-[2-[4-[2-fluoro-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]pyrazol-1-yl]ethylcarbamoyloxymethyl]anilino]-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 163250570) is (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-fluoro-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]pyrazol-1-yl]ethylcarbamoyloxymethyl]anilino]-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)-5-(carbamoylamino)-1-[4-[2-[4-[2-fluoro-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]pyrazol-1-yl]ethylcarbamoyloxymethyl]anilino]-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)-5-(carbamoylamino)-1-[4-[2-[4-[2-fluoro-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]pyrazol-1-yl]ethylcarbamoyloxymethyl]anilino]-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 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)NCCn2cc(-c3cc(-c4cn[nH]c4-c4ccccn4)ccc3F)cn2)cc1.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-fluoro-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]pyrazol-1-yl]ethylcarbamoyloxymethyl]anilino]-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 WTKZATMKAAFPNJ-FZKQXTKSSA-N. The full InChI is InChI=1S/C58H72FN13O15/c1-37(2)52(69-55(79)47(14-17-51(76)77)67-48(73)18-24-83-26-28-85-30-31-86-29-27-84-25-23-72-49(74)15-16-50(72)75)56(80)68-46(7-5-20-62-57(60)81)54(78)66-41-11-8-38(9-12-41)36-87-58(82)63-21-22-71-35-40(33-65-71)42-32-39(10-13-44(42)59)43-34-64-70-53(43)45-6-3-4-19-61-45/h3-4,6,8-13,15-16,19,32-35,37,46-47,52H,5,7,14,17-18,20-31,36H2,1-2H3,(H,63,82)(H,64,70)(H,66,78)(H,67,73)(H,68,80)(H,69,79)(H,76,77)(H3,60,62,81)/t46-,47-,52-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-fluoro-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]pyrazol-1-yl]ethylcarbamoyloxymethyl]anilino]-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)-5-(carbamoylamino)-1-[4-[2-[4-[2-fluoro-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]pyrazol-1-yl]ethylcarbamoyloxymethyl]anilino]-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 1210.29 g/mol, XLogP of 2.81, 38 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[4-[2-fluoro-5-(5-pyridin-2-yl-1H-pyrazol-4-yl)phenyl]pyrazol-1-yl]ethylcarbamoyloxymethyl]anilino]-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 163250570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).