tert-butyl N-[4-methyl-2-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]carbamate

C33H38N2O7S — CID 89390635

About tert-butyl N-[4-methyl-2-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-methyl-2-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]carbamate (PubChem CID 89390635) has the molecular formula C33H38N2O7S and a molecular weight of 606.74 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-2-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-methyl-2-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]carbamate
• PubChem CID: 89390635
• Molecular Formula: C33H38N2O7S
• Molecular Weight: 606.74 g/mol
• Exact Mass: 606.24
• IUPAC Name: tert-butyl N-[4-methyl-2-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]carbamate
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1cc(C)ccc1NC(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C33H38N2O7S/c1-18-9-12-24(35-32(38)42-33(2,3)4)22(15-18)31(37)34-23-13-10-19-16-26(39-5)29(40-6)30(41-7)28(19)20-11-14-27(43-8)25(36)17-21(20)23/h9,11-12,14-17,23H,10,13H2,1-8H3,(H,34,37)(H,35,38)/t23-/m0/s1
• InChIKey: MEVGZDDYBHWXPN-QHCPKHFHSA-N
• XLogP: 6.53
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.74
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-2-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-methyl-2-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]carbamate (CID 89390635) is tert-butyl N-[4-methyl-2-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-methyl-2-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-methyl-2-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]carbamate is COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1cc(C)ccc1NC(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl N-[4-methyl-2-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]carbamate?

The InChIKey is MEVGZDDYBHWXPN-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H38N2O7S/c1-18-9-12-24(35-32(38)42-33(2,3)4)22(15-18)31(37)34-23-13-10-19-16-26(39-5)29(40-6)30(41-7)28(19)20-11-14-27(43-8)25(36)17-21(20)23/h9,11-12,14-17,23H,10,13H2,1-8H3,(H,34,37)(H,35,38)/t23-/m0/s1.

What are the key properties of tert-butyl N-[4-methyl-2-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]carbamate?

tert-butyl N-[4-methyl-2-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]carbamate has a molecular weight of 606.74 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-methyl-2-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 89390635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).