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

C38H47N5O6 — CID 126417603

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

(2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide (PubChem CID 126417603) has the molecular formula C38H47N5O6 and a molecular weight of 669.82 g/mol. Its IUPAC name is (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide.

Molecular Properties

• Compound Name: (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide
• PubChem CID: 126417603
• Molecular Formula: C38H47N5O6
• Molecular Weight: 669.82 g/mol
• Exact Mass: 669.35
• IUPAC Name: (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide
• SMILES: CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2nc(CC(C)C)[nH]c2c1
• InChI: InChI=1S/C38H47N5O6/c1-9-21(4)35(38(46)40-24-11-14-28-30(18-24)42-33(41-28)16-20(2)3)43-29-15-12-25-26(19-31(29)45)27(39-22(5)44)13-10-23-17-32(47-6)36(48-7)37(49-8)34(23)25/h11-12,14-15,17-21,27,35H,9-10,13,16H2,1-8H3,(H,39,44)(H,40,46)(H,41,42)(H,43,45)/t21-,27+,35+/m0/s1
• InChIKey: LRVIMHVVRUDHAZ-VHMPYBCVSA-N
• XLogP: 6.40
• TPSA: 143.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.82
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide (CID 126417603) is (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide.

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

The canonical SMILES for (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide is CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2nc(CC(C)C)[nH]c2c1.

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

The InChIKey is LRVIMHVVRUDHAZ-VHMPYBCVSA-N. The full InChI is InChI=1S/C38H47N5O6/c1-9-21(4)35(38(46)40-24-11-14-28-30(18-24)42-33(41-28)16-20(2)3)43-29-15-12-25-26(19-31(29)45)27(39-22(5)44)13-10-23-17-32(47-6)36(48-7)37(49-8)34(23)25/h11-12,14-15,17-21,27,35H,9-10,13,16H2,1-8H3,(H,39,44)(H,40,46)(H,41,42)(H,43,45)/t21-,27+,35+/m0/s1.

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

(2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide has a molecular weight of 669.82 g/mol, XLogP of 6.40, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide is sourced from PubChem (CID 126417603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).