tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamimidoyl]carbamate

C31H42N4O8 — CID 164625590

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamimidoyl]carbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamimidoyl]carbamate (PubChem CID 164625590) has the molecular formula C31H42N4O8 and a molecular weight of 598.70 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamimidoyl]carbamate
• PubChem CID: 164625590
• Molecular Formula: C31H42N4O8
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.30
• IUPAC Name: tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamimidoyl]carbamate
• SMILES: CNc1ccc2c(cc1=O)[C@@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCc1cc(OC)c(OC)c(OC)c1-2
• InChI: InChI=1S/C31H42N4O8/c1-30(2,3)42-28(37)34-27(35-29(38)43-31(4,5)6)33-20-13-11-17-15-23(39-8)25(40-9)26(41-10)24(17)18-12-14-21(32-7)22(36)16-19(18)20/h12,14-16,20H,11,13H2,1-10H3,(H,32,36)(H2,33,34,35,37,38)/t20-/m0/s1
• InChIKey: LDKUEJFHROOINY-FQEVSTJZSA-N
• XLogP: 5.17
• TPSA: 145.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamimidoyl]carbamate (CID 164625590) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamimidoyl]carbamate is CNc1ccc2c(cc1=O)[C@@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCc1cc(OC)c(OC)c(OC)c1-2.

What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamimidoyl]carbamate?

The InChIKey is LDKUEJFHROOINY-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H42N4O8/c1-30(2,3)42-28(37)34-27(35-29(38)43-31(4,5)6)33-20-13-11-17-15-23(39-8)25(40-9)26(41-10)24(17)18-12-14-21(32-7)22(36)16-19(18)20/h12,14-16,20H,11,13H2,1-10H3,(H,32,36)(H2,33,34,35,37,38)/t20-/m0/s1.

What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamimidoyl]carbamate?

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamimidoyl]carbamate has a molecular weight of 598.70 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamimidoyl]carbamate is sourced from PubChem (CID 164625590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).