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

C30H36N4O6S — CID 124863878

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

(2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(1,3-thiazol-2-yl)pentanamide (PubChem CID 124863878) has the molecular formula C30H36N4O6S and a molecular weight of 580.71 g/mol. Its IUPAC name is (2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(1,3-thiazol-2-yl)pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(1,3-thiazol-2-yl)pentanamide
• PubChem CID: 124863878
• Molecular Formula: C30H36N4O6S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.24
• IUPAC Name: (2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(1,3-thiazol-2-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)Nc1nccs1
• InChI: InChI=1S/C30H36N4O6S/c1-7-16(2)26(29(37)34-30-31-12-13-41-30)33-22-11-9-19-20(15-23(22)36)21(32-17(3)35)10-8-18-14-24(38-4)27(39-5)28(40-6)25(18)19/h9,11-16,21,26H,7-8,10H2,1-6H3,(H,32,35)(H,33,36)(H,31,34,37)/t16-,21-,26-/m0/s1
• InChIKey: UXXWTMGFHUGNFG-ZJEXDUHMSA-N
• XLogP: 4.78
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(1,3-thiazol-2-yl)pentanamide (CID 124863878) is (2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(1,3-thiazol-2-yl)pentanamide.

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

The canonical SMILES for (2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(1,3-thiazol-2-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)Nc1nccs1.

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

The InChIKey is UXXWTMGFHUGNFG-ZJEXDUHMSA-N. The full InChI is InChI=1S/C30H36N4O6S/c1-7-16(2)26(29(37)34-30-31-12-13-41-30)33-22-11-9-19-20(15-23(22)36)21(32-17(3)35)10-8-18-14-24(38-4)27(39-5)28(40-6)25(18)19/h9,11-16,21,26H,7-8,10H2,1-6H3,(H,32,35)(H,33,36)(H,31,34,37)/t16-,21-,26-/m0/s1.

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

(2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(1,3-thiazol-2-yl)pentanamide has a molecular weight of 580.71 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(1,3-thiazol-2-yl)pentanamide is sourced from PubChem (CID 124863878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).