[(2R,4R,5R,6R)-5-(3-benzamidopropanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 3-benzamidopropanoate

C29H29N5O8 — CID 90669241

About [(2R,4R,5R,6R)-5-(3-benzamidopropanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 3-benzamidopropanoate

[(2R,4R,5R,6R)-5-(3-benzamidopropanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 3-benzamidopropanoate (PubChem CID 90669241) has the molecular formula C29H29N5O8 and a molecular weight of 575.58 g/mol. Its IUPAC name is [(2R,4R,5R,6R)-5-(3-benzamidopropanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 3-benzamidopropanoate.

Molecular Properties

• Compound Name: [(2R,4R,5R,6R)-5-(3-benzamidopropanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 3-benzamidopropanoate
• PubChem CID: 90669241
• Molecular Formula: C29H29N5O8
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.20
• IUPAC Name: [(2R,4R,5R,6R)-5-(3-benzamidopropanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 3-benzamidopropanoate
• SMILES: [H]/N=c1\ccn2c(n1)O[C@@H]1[C@H](OC(=O)CCNC(=O)c3ccccc3)[C@@H](COC(=O)CCNC(=O)c3ccccc3)O[C@H]12
• InChI: InChI=1S/C29H29N5O8/c30-21-13-16-34-28-25(42-29(34)33-21)24(41-23(36)12-15-32-27(38)19-9-5-2-6-10-19)20(40-28)17-39-22(35)11-14-31-26(37)18-7-3-1-4-8-18/h1-10,13,16,20,24-25,28,30H,11-12,14-15,17H2,(H,31,37)(H,32,38)/b30-21+/t20-,24-,25-,28-/m1/s1
• InChIKey: GUNDXISDZQWJQL-WXEPHUHRSA-N
• XLogP: 1.12
• TPSA: 170.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6R)-5-(3-benzamidopropanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 3-benzamidopropanoate?

The IUPAC name of [(2R,4R,5R,6R)-5-(3-benzamidopropanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 3-benzamidopropanoate (CID 90669241) is [(2R,4R,5R,6R)-5-(3-benzamidopropanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 3-benzamidopropanoate.

What is the SMILES notation for [(2R,4R,5R,6R)-5-(3-benzamidopropanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 3-benzamidopropanoate?

The canonical SMILES for [(2R,4R,5R,6R)-5-(3-benzamidopropanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 3-benzamidopropanoate is [H]/N=c1\ccn2c(n1)O[C@@H]1[C@H](OC(=O)CCNC(=O)c3ccccc3)[C@@H](COC(=O)CCNC(=O)c3ccccc3)O[C@H]12.

What is the InChIKey of [(2R,4R,5R,6R)-5-(3-benzamidopropanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 3-benzamidopropanoate?

The InChIKey is GUNDXISDZQWJQL-WXEPHUHRSA-N. The full InChI is InChI=1S/C29H29N5O8/c30-21-13-16-34-28-25(42-29(34)33-21)24(41-23(36)12-15-32-27(38)19-9-5-2-6-10-19)20(40-28)17-39-22(35)11-14-31-26(37)18-7-3-1-4-8-18/h1-10,13,16,20,24-25,28,30H,11-12,14-15,17H2,(H,31,37)(H,32,38)/b30-21+/t20-,24-,25-,28-/m1/s1.

What are the key properties of [(2R,4R,5R,6R)-5-(3-benzamidopropanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 3-benzamidopropanoate?

[(2R,4R,5R,6R)-5-(3-benzamidopropanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 3-benzamidopropanoate has a molecular weight of 575.58 g/mol, XLogP of 1.12, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R,6R)-5-(3-benzamidopropanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 3-benzamidopropanoate is sourced from PubChem (CID 90669241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).