(3S)-4-[(2S)-2-[[(2S)-1-[[(10S,23S)-23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid

C59H73FN8O17 — CID 171621753

About (3S)-4-[(2S)-2-[[(2S)-1-[[(10S,23S)-23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid

(3S)-4-[(2S)-2-[[(2S)-1-[[(10S,23S)-23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid (PubChem CID 171621753) has the molecular formula C59H73FN8O17 and a molecular weight of 1185.27 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-[[(2S)-1-[[(10S,23S)-23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(2S)-2-[[(2S)-1-[[(10S,23S)-23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid
• PubChem CID: 171621753
• Molecular Formula: C59H73FN8O17
• Molecular Weight: 1185.27 g/mol
• Exact Mass: 1184.51
• IUPAC Name: (3S)-4-[(2S)-2-[[(2S)-1-[[(10S,23S)-23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid
• SMILES: CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCNC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(C)=O)CC3
• InChI: InChI=1S/C59H73FN8O17/c1-6-59(38-27-44-53-36(30-68(44)55(77)37(38)31-84-58(59)80)51-40(62-34(5)69)14-13-35-33(4)39(60)28-41(64-53)50(35)51)85-57(79)52(32(2)3)65-54(76)43-11-10-20-66(43)56(78)42(29-49(74)75)63-46(71)17-21-81-23-25-83-26-24-82-22-18-61-45(70)12-8-7-9-19-67-47(72)15-16-48(67)73/h15-16,27-28,32,40,42-43,52H,6-14,17-26,29-31H2,1-5H3,(H,61,70)(H,62,69)(H,63,71)(H,65,76)(H,74,75)/t40-,42-,43-,52-,59-/m0/s1
• InChIKey: CVNMDSYWWMYYQA-NXMBFPMKSA-N
• XLogP: 2.33
• TPSA: 326.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.27
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
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 (3S)-4-[(2S)-2-[[(2S)-1-[[(10S,23S)-23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[(2S)-2-[[(2S)-1-[[(10S,23S)-23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid (CID 171621753) is (3S)-4-[(2S)-2-[[(2S)-1-[[(10S,23S)-23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[(2S)-2-[[(2S)-1-[[(10S,23S)-23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[(2S)-2-[[(2S)-1-[[(10S,23S)-23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid is CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCNC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(C)=O)CC3.

What is the InChIKey of (3S)-4-[(2S)-2-[[(2S)-1-[[(10S,23S)-23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid?

The InChIKey is CVNMDSYWWMYYQA-NXMBFPMKSA-N. The full InChI is InChI=1S/C59H73FN8O17/c1-6-59(38-27-44-53-36(30-68(44)55(77)37(38)31-84-58(59)80)51-40(62-34(5)69)14-13-35-33(4)39(60)28-41(64-53)50(35)51)85-57(79)52(32(2)3)65-54(76)43-11-10-20-66(43)56(78)42(29-49(74)75)63-46(71)17-21-81-23-25-83-26-24-82-22-18-61-45(70)12-8-7-9-19-67-47(72)15-16-48(67)73/h15-16,27-28,32,40,42-43,52H,6-14,17-26,29-31H2,1-5H3,(H,61,70)(H,62,69)(H,63,71)(H,65,76)(H,74,75)/t40-,42-,43-,52-,59-/m0/s1.

What are the key properties of (3S)-4-[(2S)-2-[[(2S)-1-[[(10S,23S)-23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid?

(3S)-4-[(2S)-2-[[(2S)-1-[[(10S,23S)-23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid has a molecular weight of 1185.27 g/mol, XLogP of 2.33, 29 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(2S)-2-[[(2S)-1-[[(10S,23S)-23-acetamido-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 171621753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).