(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide

C36H43N5O6S — CID 126418300

About (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide

(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide (PubChem CID 126418300) has the molecular formula C36H43N5O6S and a molecular weight of 673.84 g/mol. Its IUPAC name is (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide
• PubChem CID: 126418300
• Molecular Formula: C36H43N5O6S
• Molecular Weight: 673.84 g/mol
• Exact Mass: 673.29
• IUPAC Name: (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3ccc4nc(C(C)C)[nH]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C36H43N5O6S/c1-19(2)35-40-26-12-9-22(17-29(26)41-35)38-36(44)28(14-15-48-7)39-27-13-10-23-24(18-30(27)43)25(37-20(3)42)11-8-21-16-31(45-4)33(46-5)34(47-6)32(21)23/h9-10,12-13,16-19,25,28H,8,11,14-15H2,1-7H3,(H,37,42)(H,38,44)(H,39,43)(H,40,41)/t25-,28+/m0/s1
• InChIKey: NLZHCTXFAQIMEX-LBNVMWSVSA-N
• XLogP: 6.03
• TPSA: 143.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.84
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide?

The IUPAC name of (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide (CID 126418300) is (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide.

What is the SMILES notation for (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide?

The canonical SMILES for (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3ccc4nc(C(C)C)[nH]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2.

What is the InChIKey of (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide?

The InChIKey is NLZHCTXFAQIMEX-LBNVMWSVSA-N. The full InChI is InChI=1S/C36H43N5O6S/c1-19(2)35-40-26-12-9-22(17-29(26)41-35)38-36(44)28(14-15-48-7)39-27-13-10-23-24(18-30(27)43)25(37-20(3)42)11-8-21-16-31(45-4)33(46-5)34(47-6)32(21)23/h9-10,12-13,16-19,25,28H,8,11,14-15H2,1-7H3,(H,37,42)(H,38,44)(H,39,43)(H,40,41)/t25-,28+/m0/s1.

What are the key properties of (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide?

(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide has a molecular weight of 673.84 g/mol, XLogP of 6.03, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide is sourced from PubChem (CID 126418300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).