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

C33H43N5O7 — CID 127253708

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

(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pentanamide (PubChem CID 127253708) has the molecular formula C33H43N5O7 and a molecular weight of 621.74 g/mol. Its IUPAC name is (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pentanamide.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pentanamide
• PubChem CID: 127253708
• Molecular Formula: C33H43N5O7
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.32
• IUPAC Name: (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]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)NCCCc1nc(C)no1
• InChI: InChI=1S/C33H43N5O7/c1-8-18(2)30(33(41)34-15-9-10-28-35-19(3)38-45-28)37-25-14-12-22-23(17-26(25)40)24(36-20(4)39)13-11-21-16-27(42-5)31(43-6)32(44-7)29(21)22/h12,14,16-18,24,30H,8-11,13,15H2,1-7H3,(H,34,41)(H,36,39)(H,37,40)/t18-,24+,30+/m1/s1
• InChIKey: YPKTWLZTNQBCFL-RWVMMXNJSA-N
• XLogP: 4.13
• TPSA: 153.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pentanamide (CID 127253708) is (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pentanamide.

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

The canonical SMILES for (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]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)NCCCc1nc(C)no1.

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

The InChIKey is YPKTWLZTNQBCFL-RWVMMXNJSA-N. The full InChI is InChI=1S/C33H43N5O7/c1-8-18(2)30(33(41)34-15-9-10-28-35-19(3)38-45-28)37-25-14-12-22-23(17-26(25)40)24(36-20(4)39)13-11-21-16-27(42-5)31(43-6)32(44-7)29(21)22/h12,14,16-18,24,30H,8-11,13,15H2,1-7H3,(H,34,41)(H,36,39)(H,37,40)/t18-,24+,30+/m1/s1.

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

(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pentanamide has a molecular weight of 621.74 g/mol, XLogP of 4.13, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]pentanamide is sourced from PubChem (CID 127253708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).