(3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[2-[[(10S)-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]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C44H53FN6O13 — CID 171621760

About (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[2-[[(10S)-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]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[2-[[(10S)-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]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 171621760) has the molecular formula C44H53FN6O13 and a molecular weight of 892.93 g/mol. Its IUPAC name is (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[2-[[(10S)-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]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[2-[[(10S)-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]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 171621760
• Molecular Formula: C44H53FN6O13
• Molecular Weight: 892.93 g/mol
• Exact Mass: 892.37
• IUPAC Name: (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[2-[[(10S)-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]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• SMILES: CC[C@@]1(OC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCN)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2CCC3
• InChI: InChI=1S/C44H53FN6O13/c1-3-44(29-18-34-39-27(22-51(34)41(57)28(29)23-63-43(44)59)26-7-4-6-25-24(2)30(45)19-31(49-39)38(25)26)64-37(55)21-47-40(56)33-8-5-11-50(33)42(58)32(20-36(53)54)48-35(52)9-12-60-14-16-62-17-15-61-13-10-46/h18-19,32-33H,3-17,20-23,46H2,1-2H3,(H,47,56)(H,48,52)(H,53,54)/t32-,33-,44-/m0/s1
• InChIKey: VYXIMHJXVXHXEY-XGMSOUIBSA-N
• XLogP: 1.03
• TPSA: 257.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.93
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[2-[[(10S)-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]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[2-[[(10S)-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]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 171621760) is (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[2-[[(10S)-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]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[2-[[(10S)-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]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[2-[[(10S)-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]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CC[C@@]1(OC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCN)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2CCC3.

What is the InChIKey of (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[2-[[(10S)-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]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The InChIKey is VYXIMHJXVXHXEY-XGMSOUIBSA-N. The full InChI is InChI=1S/C44H53FN6O13/c1-3-44(29-18-34-39-27(22-51(34)41(57)28(29)23-63-43(44)59)26-7-4-6-25-24(2)30(45)19-31(49-39)38(25)26)64-37(55)21-47-40(56)33-8-5-11-50(33)42(58)32(20-36(53)54)48-35(52)9-12-60-14-16-62-17-15-61-13-10-46/h18-19,32-33H,3-17,20-23,46H2,1-2H3,(H,47,56)(H,48,52)(H,53,54)/t32-,33-,44-/m0/s1.

What are the key properties of (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[2-[[(10S)-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]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

(3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[2-[[(10S)-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]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 892.93 g/mol, XLogP of 1.03, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[2-[[(10S)-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]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 171621760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).