(3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C44H54N6O15 — CID 174297496

About (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

(3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 174297496) has the molecular formula C44H54N6O15 and a molecular weight of 906.94 g/mol. Its IUPAC name is (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 174297496
• Molecular Formula: C44H54N6O15
• Molecular Weight: 906.94 g/mol
• Exact Mass: 906.36
• IUPAC Name: (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
• SMILES: CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCN)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
• InChI: InChI=1S/C44H54N6O15/c1-4-44(28-18-32-38-26(21-50(32)40(55)27(28)22-62-43(44)58)16-25-17-33-34(64-23-63-33)19-29(25)47-38)65-42(57)37(24(2)3)48-39(54)31-6-5-9-49(31)41(56)30(20-36(52)53)46-35(51)7-10-59-12-14-61-15-13-60-11-8-45/h16-19,24,30-31,37H,4-15,20-23,45H2,1-3H3,(H,46,51)(H,48,54)(H,52,53)/t30-,31-,37-,44-/m0/s1
• InChIKey: RJSQMSBRTLSNOR-LFONGKRFSA-N
• XLogP: 0.85
• TPSA: 275.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.94
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-[[(2S)-1-[[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 174297496) is (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]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-[[(2S)-1-[[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CC[C@@]1(OC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)CCOCCOCCOCCN)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4.

What is the InChIKey of (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

The InChIKey is RJSQMSBRTLSNOR-LFONGKRFSA-N. The full InChI is InChI=1S/C44H54N6O15/c1-4-44(28-18-32-38-26(21-50(32)40(55)27(28)22-62-43(44)58)16-25-17-33-34(64-23-63-33)19-29(25)47-38)65-42(57)37(24(2)3)48-39(54)31-6-5-9-49(31)41(56)30(20-36(52)53)46-35(51)7-10-59-12-14-61-15-13-60-11-8-45/h16-19,24,30-31,37H,4-15,20-23,45H2,1-3H3,(H,46,51)(H,48,54)(H,52,53)/t30-,31-,37-,44-/m0/s1.

What are the key properties of (3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?

(3S)-3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-4-[(2S)-2-[[(2S)-1-[[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 906.94 g/mol, XLogP of 0.85, 21 rotatable bonds, 4 hydrogen bond donors, and 17 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-[[(2S)-1-[[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl]oxy]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 174297496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).