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

C41H59ClN6O7S — CID 167616852

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

(2S,4R)-1-[(2S)-2-[[2-[4-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 167616852) has the molecular formula C41H59ClN6O7S and a molecular weight of 815.48 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[4-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 167616852
• Molecular Formula: C41H59ClN6O7S
• Molecular Weight: 815.48 g/mol
• Exact Mass: 814.39
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCc2ccc(CO[C@H](C)[C@@H](N)CCC(N)=O)cc2)C(C)(C)C)cc1.Cl
• InChI: InChI=1S/C41H58N6O7S.ClH/c1-26-37(55-25-45-26)31-15-13-29(14-16-31)21-44-39(51)34-20-32(48)22-47(34)40(52)38(41(3,4)5)46-36(50)24-53-19-7-6-8-28-9-11-30(12-10-28)23-54-27(2)33(42)17-18-35(43)49;/h9-16,25,27,32-34,38,48H,6-8,17-24,42H2,1-5H3,(H2,43,49)(H,44,51)(H,46,50);1H/t27-,32-,33+,34+,38-;/m1./s1
• InChIKey: ZNOBOHIZZRMHMG-CRKRCNAQSA-N
• XLogP: 4.19
• TPSA: 199.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	815.48
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	5
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-[4-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 167616852) is (2S,4R)-1-[(2S)-2-[[2-[4-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[4-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[4-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCc2ccc(CO[C@H](C)[C@@H](N)CCC(N)=O)cc2)C(C)(C)C)cc1.Cl.

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

The InChIKey is ZNOBOHIZZRMHMG-CRKRCNAQSA-N. The full InChI is InChI=1S/C41H58N6O7S.ClH/c1-26-37(55-25-45-26)31-15-13-29(14-16-31)21-44-39(51)34-20-32(48)22-47(34)40(52)38(41(3,4)5)46-36(50)24-53-19-7-6-8-28-9-11-30(12-10-28)23-54-27(2)33(42)17-18-35(43)49;/h9-16,25,27,32-34,38,48H,6-8,17-24,42H2,1-5H3,(H2,43,49)(H,44,51)(H,46,50);1H/t27-,32-,33+,34+,38-;/m1./s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[4-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

(2S,4R)-1-[(2S)-2-[[2-[4-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 815.48 g/mol, XLogP of 4.19, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[4-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 167616852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).