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

C37H45N5O6 — CID 126418469

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

(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)pentanamide (PubChem CID 126418469) has the molecular formula C37H45N5O6 and a molecular weight of 655.80 g/mol. Its IUPAC name is (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)pentanamide
• PubChem CID: 126418469
• Molecular Formula: C37H45N5O6
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.34
• IUPAC Name: (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)pentanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)Nc3ccc4nc(C(C)C)[nH]c4c3)c(=O)cc1[C@H](NC(C)=O)CC2
• InChI: InChI=1S/C37H45N5O6/c1-19(2)15-30(37(45)39-23-10-13-27-29(17-23)42-36(41-27)20(3)4)40-28-14-11-24-25(18-31(28)44)26(38-21(5)43)12-9-22-16-32(46-6)34(47-7)35(48-8)33(22)24/h10-11,13-14,16-20,26,30H,9,12,15H2,1-8H3,(H,38,43)(H,39,45)(H,40,44)(H,41,42)/t26-,30-/m1/s1
• InChIKey: QDTTXGCXZGCQJL-PDDLMNHVSA-N
• XLogP: 6.33
• TPSA: 143.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.80
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)pentanamide (CID 126418469) is (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)pentanamide.

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

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

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

The InChIKey is QDTTXGCXZGCQJL-PDDLMNHVSA-N. The full InChI is InChI=1S/C37H45N5O6/c1-19(2)15-30(37(45)39-23-10-13-27-29(17-23)42-36(41-27)20(3)4)40-28-14-11-24-25(18-31(28)44)26(38-21(5)43)12-9-22-16-32(46-6)34(47-7)35(48-8)33(22)24/h10-11,13-14,16-20,26,30H,9,12,15H2,1-8H3,(H,38,43)(H,39,45)(H,40,44)(H,41,42)/t26-,30-/m1/s1.

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

(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)pentanamide has a molecular weight of 655.80 g/mol, XLogP of 6.33, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)pentanamide is sourced from PubChem (CID 126418469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).