(2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]propoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C44H64N6O9S — CID 155189649

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]propoxy]ethoxy]ethoxy]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-[2-[2-[3-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]propoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155189649) has the molecular formula C44H64N6O9S and a molecular weight of 853.10 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]propoxy]ethoxy]ethoxy]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-[2-[2-[3-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]propoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155189649
• Molecular Formula: C44H64N6O9S
• Molecular Weight: 853.10 g/mol
• Exact Mass: 852.45
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]propoxy]ethoxy]ethoxy]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)COCCOCCOCCCc2ccc(CO[C@H](C)[C@@H](N)CCC(N)=O)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C44H64N6O9S/c1-29-40(60-28-48-29)34-14-12-32(13-15-34)24-47-42(54)37-23-35(51)25-50(37)43(55)41(44(3,4)5)49-39(53)27-58-22-21-57-20-19-56-18-6-7-31-8-10-33(11-9-31)26-59-30(2)36(45)16-17-38(46)52/h8-15,28,30,35-37,41,51H,6-7,16-27,45H2,1-5H3,(H2,46,52)(H,47,54)(H,49,53)/t30-,35-,36+,37+,41-/m1/s1
• InChIKey: DQQSUYSDSWJPNF-FJUOSARBSA-N
• XLogP: 3.41
• TPSA: 217.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.10
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[2-[2-[3-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]propoxy]ethoxy]ethoxy]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-[2-[2-[3-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]propoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155189649) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]propoxy]ethoxy]ethoxy]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-[2-[2-[3-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]propoxy]ethoxy]ethoxy]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-[2-[2-[3-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]propoxy]ethoxy]ethoxy]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)COCCOCCOCCCc2ccc(CO[C@H](C)[C@@H](N)CCC(N)=O)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]propoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is DQQSUYSDSWJPNF-FJUOSARBSA-N. The full InChI is InChI=1S/C44H64N6O9S/c1-29-40(60-28-48-29)34-14-12-32(13-15-34)24-47-42(54)37-23-35(51)25-50(37)43(55)41(44(3,4)5)49-39(53)27-58-22-21-57-20-19-56-18-6-7-31-8-10-33(11-9-31)26-59-30(2)36(45)16-17-38(46)52/h8-15,28,30,35-37,41,51H,6-7,16-27,45H2,1-5H3,(H2,46,52)(H,47,54)(H,49,53)/t30-,35-,36+,37+,41-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]propoxy]ethoxy]ethoxy]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-[2-[2-[3-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]propoxy]ethoxy]ethoxy]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 853.10 g/mol, XLogP of 3.41, 25 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]propoxy]ethoxy]ethoxy]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 155189649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).