benzyl N-[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-6,12,15,18-tetraoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]carbamate

C28H39N5O7 — CID 59753309

About benzyl N-[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-6,12,15,18-tetraoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]carbamate

benzyl N-[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-6,12,15,18-tetraoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]carbamate (PubChem CID 59753309) has the molecular formula C28H39N5O7 and a molecular weight of 557.65 g/mol. Its IUPAC name is benzyl N-[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-6,12,15,18-tetraoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-6,12,15,18-tetraoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]carbamate
• PubChem CID: 59753309
• Molecular Formula: C28H39N5O7
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.28
• IUPAC Name: benzyl N-[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-6,12,15,18-tetraoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]carbamate
• SMILES: C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C[C@@H](NC(=O)OCc2ccccc2)COC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C28H39N5O7/c1-18-25(35)33-14-8-12-23(33)27(37)39-17-21(30-28(38)40-16-20-9-5-4-6-10-20)15-32-13-7-11-22(32)26(36)31(3)19(2)24(34)29-18/h4-6,9-10,18-19,21-23H,7-8,11-17H2,1-3H3,(H,29,34)(H,30,38)/t18-,19-,21+,22-,23-/m0/s1
• InChIKey: JKPMOPPBQORDKK-WIEKXJNISA-N
• XLogP: 0.65
• TPSA: 137.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-6,12,15,18-tetraoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]carbamate?

The IUPAC name of benzyl N-[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-6,12,15,18-tetraoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]carbamate (CID 59753309) is benzyl N-[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-6,12,15,18-tetraoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]carbamate.

What is the SMILES notation for benzyl N-[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-6,12,15,18-tetraoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]carbamate?

The canonical SMILES for benzyl N-[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-6,12,15,18-tetraoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]carbamate is C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C[C@@H](NC(=O)OCc2ccccc2)COC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of benzyl N-[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-6,12,15,18-tetraoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]carbamate?

The InChIKey is JKPMOPPBQORDKK-WIEKXJNISA-N. The full InChI is InChI=1S/C28H39N5O7/c1-18-25(35)33-14-8-12-23(33)27(37)39-17-21(30-28(38)40-16-20-9-5-4-6-10-20)15-32-13-7-11-22(32)26(36)31(3)19(2)24(34)29-18/h4-6,9-10,18-19,21-23H,7-8,11-17H2,1-3H3,(H,29,34)(H,30,38)/t18-,19-,21+,22-,23-/m0/s1.

What are the key properties of benzyl N-[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-6,12,15,18-tetraoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]carbamate?

benzyl N-[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-6,12,15,18-tetraoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]carbamate has a molecular weight of 557.65 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-6,12,15,18-tetraoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]carbamate is sourced from PubChem (CID 59753309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).