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

C42H54N6O5S — CID 170206453

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

(2R)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170206453) has the molecular formula C42H54N6O5S and a molecular weight of 755.00 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170206453
• Molecular Formula: C42H54N6O5S
• Molecular Weight: 755.00 g/mol
• Exact Mass: 754.39
• IUPAC Name: (2R)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)CCc2ccc3cc(CO[C@H](C)[C@@H](N)CCC(N)=O)ccc3c2)C(C)(C)C)cc1
• InChI: InChI=1S/C42H54N6O5S/c1-26-38(54-25-46-26)31-13-9-29(10-14-31)23-45-40(51)35-7-6-20-48(35)41(52)39(42(3,4)5)47-37(50)19-12-28-8-15-33-22-30(11-16-32(33)21-28)24-53-27(2)34(43)17-18-36(44)49/h8-11,13-16,21-22,25,27,34-35,39H,6-7,12,17-20,23-24,43H2,1-5H3,(H2,44,49)(H,45,51)(H,47,50)/t27-,34+,35-,39+/m1/s1
• InChIKey: GVUYBADBQCTGHR-JTFCHAFZSA-N
• XLogP: 5.54
• TPSA: 169.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.00
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170206453) is (2R)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)CCc2ccc3cc(CO[C@H](C)[C@@H](N)CCC(N)=O)ccc3c2)C(C)(C)C)cc1.

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

The InChIKey is GVUYBADBQCTGHR-JTFCHAFZSA-N. The full InChI is InChI=1S/C42H54N6O5S/c1-26-38(54-25-46-26)31-13-9-29(10-14-31)23-45-40(51)35-7-6-20-48(35)41(52)39(42(3,4)5)47-37(50)19-12-28-8-15-33-22-30(11-16-32(33)21-28)24-53-27(2)34(43)17-18-36(44)49/h8-11,13-16,21-22,25,27,34-35,39H,6-7,12,17-20,23-24,43H2,1-5H3,(H2,44,49)(H,45,51)(H,47,50)/t27-,34+,35-,39+/m1/s1.

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

(2R)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 755.00 g/mol, XLogP of 5.54, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170206453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).