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

C42H55ClN6O6S — CID 167624506

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

(2R,4S)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 167624506) has the molecular formula C42H55ClN6O6S and a molecular weight of 807.46 g/mol. Its IUPAC name is (2R,4S)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2R,4S)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 167624506
• Molecular Formula: C42H55ClN6O6S
• Molecular Weight: 807.46 g/mol
• Exact Mass: 806.36
• IUPAC Name: (2R,4S)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-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)CCc2ccc3cc(CO[C@H](C)[C@@H](N)CCC(N)=O)ccc3c2)C(C)(C)C)cc1.Cl
• InChI: InChI=1S/C42H54N6O6S.ClH/c1-25-38(55-24-46-25)30-11-7-28(8-12-30)21-45-40(52)35-20-33(49)22-48(35)41(53)39(42(3,4)5)47-37(51)17-10-27-6-13-32-19-29(9-14-31(32)18-27)23-54-26(2)34(43)15-16-36(44)50;/h6-9,11-14,18-19,24,26,33-35,39,49H,10,15-17,20-23,43H2,1-5H3,(H2,44,50)(H,45,52)(H,47,51);1H/t26-,33+,34+,35-,39+;/m1./s1
• InChIKey: PXHHRWLEMPGCHF-QOLMMNESSA-N
• XLogP: 4.93
• TPSA: 189.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	807.46
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R,4S)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 167624506) is (2R,4S)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-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 (2R,4S)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2R,4S)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-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)CCc2ccc3cc(CO[C@H](C)[C@@H](N)CCC(N)=O)ccc3c2)C(C)(C)C)cc1.Cl.

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

The InChIKey is PXHHRWLEMPGCHF-QOLMMNESSA-N. The full InChI is InChI=1S/C42H54N6O6S.ClH/c1-25-38(55-24-46-25)30-11-7-28(8-12-30)21-45-40(52)35-20-33(49)22-48(35)41(53)39(42(3,4)5)47-37(51)17-10-27-6-13-32-19-29(9-14-31(32)18-27)23-54-26(2)34(43)15-16-36(44)50;/h6-9,11-14,18-19,24,26,33-35,39,49H,10,15-17,20-23,43H2,1-5H3,(H2,44,50)(H,45,52)(H,47,51);1H/t26-,33+,34+,35-,39+;/m1./s1.

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

(2R,4S)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-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 807.46 g/mol, XLogP of 4.93, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-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 167624506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).