tert-butyl N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-[[5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazol-2-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate

C65H96N10O16S2 — CID 138728256

About tert-butyl N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-[[5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazol-2-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-[[5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazol-2-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 138728256) has the molecular formula C65H96N10O16S2 and a molecular weight of 1337.67 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-[[5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazol-2-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-[[5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazol-2-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 138728256
• Molecular Formula: C65H96N10O16S2
• Molecular Weight: 1337.67 g/mol
• Exact Mass: 1336.64
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-[[5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazol-2-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](Oc3nc(C)c(-c4ccc(CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H](NC(=O)COCCOCCOCCN)C(C)(C)C)cc4)s3)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)OC(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C65H96N10O16S2/c1-41-53(92-40-70-41)45-16-12-43(13-17-45)35-69-58(80)50-33-48(37-75(50)60(82)56(64(6,7)8)73-52(78)39-89-31-29-87-27-25-85-23-21-67-61(83)91-65(9,10)11)90-62-71-42(2)54(93-62)46-18-14-44(15-19-46)34-68-57(79)49-32-47(76)36-74(49)59(81)55(63(3,4)5)72-51(77)38-88-30-28-86-26-24-84-22-20-66/h12-19,40,47-50,55-56,76H,20-39,66H2,1-11H3,(H,67,83)(H,68,79)(H,69,80)(H,72,77)(H,73,78)/t47-,48-,49+,50+,55-,56-/m1/s1
• InChIKey: UNCKLDWBYLARQC-PEAKMOAKSA-N
• XLogP: 4.44
• TPSA: 331.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.67
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-[[5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazol-2-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-[[5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazol-2-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 138728256) is tert-butyl N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-[[5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazol-2-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-[[5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazol-2-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-[[5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazol-2-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](Oc3nc(C)c(-c4ccc(CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H](NC(=O)COCCOCCOCCN)C(C)(C)C)cc4)s3)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)OC(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-[[5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazol-2-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is UNCKLDWBYLARQC-PEAKMOAKSA-N. The full InChI is InChI=1S/C65H96N10O16S2/c1-41-53(92-40-70-41)45-16-12-43(13-17-45)35-69-58(80)50-33-48(37-75(50)60(82)56(64(6,7)8)73-52(78)39-89-31-29-87-27-25-85-23-21-67-61(83)91-65(9,10)11)90-62-71-42(2)54(93-62)46-18-14-44(15-19-46)34-68-57(79)49-32-47(76)36-74(49)59(81)55(63(3,4)5)72-51(77)38-88-30-28-86-26-24-84-22-20-66/h12-19,40,47-50,55-56,76H,20-39,66H2,1-11H3,(H,67,83)(H,68,79)(H,69,80)(H,72,77)(H,73,78)/t47-,48-,49+,50+,55-,56-/m1/s1.

What are the key properties of tert-butyl N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-[[5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazol-2-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-[[5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazol-2-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1337.67 g/mol, XLogP of 4.44, 35 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-[[5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazol-2-yl]oxy]-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 138728256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).