methyl (1R,12E,20S,23S)-20-tert-butyl-4-methyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.06,11]pentacosa-6,8,10,12-tetraene-23-carboxylate

C27H37N3O7 — CID 45380171

About methyl (1R,12E,20S,23S)-20-tert-butyl-4-methyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.06,11]pentacosa-6,8,10,12-tetraene-23-carboxylate

methyl (1R,12E,20S,23S)-20-tert-butyl-4-methyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.06,11]pentacosa-6,8,10,12-tetraene-23-carboxylate (PubChem CID 45380171) has the molecular formula C27H37N3O7 and a molecular weight of 515.61 g/mol. Its IUPAC name is methyl (1R,12E,20S,23S)-20-tert-butyl-4-methyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.06,11]pentacosa-6,8,10,12-tetraene-23-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,12E,20S,23S)-20-tert-butyl-4-methyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.06,11]pentacosa-6,8,10,12-tetraene-23-carboxylate
• PubChem CID: 45380171
• Molecular Formula: C27H37N3O7
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.26
• IUPAC Name: methyl (1R,12E,20S,23S)-20-tert-butyl-4-methyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.06,11]pentacosa-6,8,10,12-tetraene-23-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1ccccc1CN(C)C(=O)O2
• InChI: InChI=1S/C27H37N3O7/c1-27(2,3)22-23(31)30-17-20(15-21(30)24(32)35-5)37-26(34)29(4)16-19-13-9-8-12-18(19)11-7-6-10-14-36-25(33)28-22/h7-9,11-13,20-22H,6,10,14-17H2,1-5H3,(H,28,33)/b11-7+/t20-,21+,22-/m1/s1
• InChIKey: MYPBECXFDROPSB-DQQJKHJOSA-N
• XLogP: 3.35
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12E,20S,23S)-20-tert-butyl-4-methyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.06,11]pentacosa-6,8,10,12-tetraene-23-carboxylate?

The IUPAC name of methyl (1R,12E,20S,23S)-20-tert-butyl-4-methyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.06,11]pentacosa-6,8,10,12-tetraene-23-carboxylate (CID 45380171) is methyl (1R,12E,20S,23S)-20-tert-butyl-4-methyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.06,11]pentacosa-6,8,10,12-tetraene-23-carboxylate.

What is the SMILES notation for methyl (1R,12E,20S,23S)-20-tert-butyl-4-methyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.06,11]pentacosa-6,8,10,12-tetraene-23-carboxylate?

The canonical SMILES for methyl (1R,12E,20S,23S)-20-tert-butyl-4-methyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.06,11]pentacosa-6,8,10,12-tetraene-23-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCC/C=C/c1ccccc1CN(C)C(=O)O2.

What is the InChIKey of methyl (1R,12E,20S,23S)-20-tert-butyl-4-methyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.06,11]pentacosa-6,8,10,12-tetraene-23-carboxylate?

The InChIKey is MYPBECXFDROPSB-DQQJKHJOSA-N. The full InChI is InChI=1S/C27H37N3O7/c1-27(2,3)22-23(31)30-17-20(15-21(30)24(32)35-5)37-26(34)29(4)16-19-13-9-8-12-18(19)11-7-6-10-14-36-25(33)28-22/h7-9,11-13,20-22H,6,10,14-17H2,1-5H3,(H,28,33)/b11-7+/t20-,21+,22-/m1/s1.

What are the key properties of methyl (1R,12E,20S,23S)-20-tert-butyl-4-methyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.06,11]pentacosa-6,8,10,12-tetraene-23-carboxylate?

methyl (1R,12E,20S,23S)-20-tert-butyl-4-methyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.06,11]pentacosa-6,8,10,12-tetraene-23-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,12E,20S,23S)-20-tert-butyl-4-methyl-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatricyclo[20.2.1.06,11]pentacosa-6,8,10,12-tetraene-23-carboxylate is sourced from PubChem (CID 45380171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).