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

C37H43N5O6 — CID 125122936

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

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]butanamide (PubChem CID 125122936) has the molecular formula C37H43N5O6 and a molecular weight of 653.78 g/mol. Its IUPAC name is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]butanamide
• PubChem CID: 125122936
• Molecular Formula: C37H43N5O6
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.32
• IUPAC Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N[C@H](c3ccccc3)c3nccn3C)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C37H43N5O6/c1-21(2)32(37(45)41-33(23-11-9-8-10-12-23)36-38-17-18-42(36)4)40-28-16-14-25-26(20-29(28)44)27(39-22(3)43)15-13-24-19-30(46-5)34(47-6)35(48-7)31(24)25/h8-12,14,16-21,27,32-33H,13,15H2,1-7H3,(H,39,43)(H,40,44)(H,41,45)/t27-,32-,33+/m0/s1
• InChIKey: RXCNEKJSNDXPOJ-ZIINUWHCSA-N
• XLogP: 4.94
• TPSA: 132.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]butanamide (CID 125122936) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]butanamide.

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

The canonical SMILES for (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N[C@H](c3ccccc3)c3nccn3C)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2.

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

The InChIKey is RXCNEKJSNDXPOJ-ZIINUWHCSA-N. The full InChI is InChI=1S/C37H43N5O6/c1-21(2)32(37(45)41-33(23-11-9-8-10-12-23)36-38-17-18-42(36)4)40-28-16-14-25-26(20-29(28)44)27(39-22(3)43)15-13-24-19-30(46-5)34(47-6)35(48-7)31(24)25/h8-12,14,16-21,27,32-33H,13,15H2,1-7H3,(H,39,43)(H,40,44)(H,41,45)/t27-,32-,33+/m0/s1.

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

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]butanamide has a molecular weight of 653.78 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]butanamide is sourced from PubChem (CID 125122936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).