(2S,4R)-1-[(2S)-2-[[2-[[1-[2-(2-aminoethoxy)ethoxymethyl]cyclobutyl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C34H51N5O7S — CID 163849665

About (2S,4R)-1-[(2S)-2-[[2-[[1-[2-(2-aminoethoxy)ethoxymethyl]cyclobutyl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[[1-[2-(2-aminoethoxy)ethoxymethyl]cyclobutyl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163849665) has the molecular formula C34H51N5O7S and a molecular weight of 673.88 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[[1-[2-(2-aminoethoxy)ethoxymethyl]cyclobutyl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[[1-[2-(2-aminoethoxy)ethoxymethyl]cyclobutyl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 163849665
• Molecular Formula: C34H51N5O7S
• Molecular Weight: 673.88 g/mol
• Exact Mass: 673.35
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[[1-[2-(2-aminoethoxy)ethoxymethyl]cyclobutyl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCC2(COCCOCCN)CCC2)C(C)(C)C)cc1
• InChI: InChI=1S/C34H51N5O7S/c1-23-29(47-22-37-23)25-8-6-24(7-9-25)17-36-31(42)27-16-26(40)18-39(27)32(43)30(33(2,3)4)38-28(41)19-46-21-34(10-5-11-34)20-45-15-14-44-13-12-35/h6-9,22,26-27,30,40H,5,10-21,35H2,1-4H3,(H,36,42)(H,38,41)/t26-,27+,30-/m1/s1
• InChIKey: OTGMOYUPWLGELQ-HRHHFINDSA-N
• XLogP: 2.41
• TPSA: 165.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.88
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[[1-[2-(2-aminoethoxy)ethoxymethyl]cyclobutyl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[[1-[2-(2-aminoethoxy)ethoxymethyl]cyclobutyl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 163849665) is (2S,4R)-1-[(2S)-2-[[2-[[1-[2-(2-aminoethoxy)ethoxymethyl]cyclobutyl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[[1-[2-(2-aminoethoxy)ethoxymethyl]cyclobutyl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[[1-[2-(2-aminoethoxy)ethoxymethyl]cyclobutyl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCC2(COCCOCCN)CCC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[[1-[2-(2-aminoethoxy)ethoxymethyl]cyclobutyl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is OTGMOYUPWLGELQ-HRHHFINDSA-N. The full InChI is InChI=1S/C34H51N5O7S/c1-23-29(47-22-37-23)25-8-6-24(7-9-25)17-36-31(42)27-16-26(40)18-39(27)32(43)30(33(2,3)4)38-28(41)19-46-21-34(10-5-11-34)20-45-15-14-44-13-12-35/h6-9,22,26-27,30,40H,5,10-21,35H2,1-4H3,(H,36,42)(H,38,41)/t26-,27+,30-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[[1-[2-(2-aminoethoxy)ethoxymethyl]cyclobutyl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[[1-[2-(2-aminoethoxy)ethoxymethyl]cyclobutyl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 673.88 g/mol, XLogP of 2.41, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[[1-[2-(2-aminoethoxy)ethoxymethyl]cyclobutyl]methoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163849665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).