tert-butyl N-[(2S)-1-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate

C30H40N2O8 — CID 91228272

About tert-butyl N-[(2S)-1-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91228272) has the molecular formula C30H40N2O8 and a molecular weight of 556.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91228272
• Molecular Formula: C30H40N2O8
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.28
• IUPAC Name: tert-butyl N-[(2S)-1-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1ccc(C=C(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C30H40N2O8/c1-17(2)25(32-29(35)40-30(4,5)6)28(34)31-21-14-19(11-12-22(21)36-7)13-18(3)26(33)20-15-23(37-8)27(39-10)24(16-20)38-9/h11-17,25H,1-10H3,(H,31,34)(H,32,35)/t25-/m0/s1
• InChIKey: CNWINBHKWWZNFQ-VWLOTQADSA-N
• XLogP: 5.49
• TPSA: 121.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91228272) is tert-butyl N-[(2S)-1-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(C=C(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CNWINBHKWWZNFQ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H40N2O8/c1-17(2)25(32-29(35)40-30(4,5)6)28(34)31-21-14-19(11-12-22(21)36-7)13-18(3)26(33)20-15-23(37-8)27(39-10)24(16-20)38-9/h11-17,25H,1-10H3,(H,31,34)(H,32,35)/t25-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 556.66 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91228272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).