[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,8,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate

C37H48N4O8 — CID 145467066

About [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,8,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate

[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,8,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate (PubChem CID 145467066) has the molecular formula C37H48N4O8 and a molecular weight of 676.81 g/mol. Its IUPAC name is [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,8,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,8,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate
• PubChem CID: 145467066
• Molecular Formula: C37H48N4O8
• Molecular Weight: 676.81 g/mol
• Exact Mass: 676.35
• IUPAC Name: [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,8,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C37H48N4O8/c1-9-28-37(8)31(41-35(46)49-37)23(4)29(42)21(2)20-36(7,25(6)22(3)30(43)24(5)33(44)47-28)48-34(45)40-17-10-12-26-13-15-27(16-14-26)32-38-18-11-19-39-32/h10-16,18-19,21-25,28,31H,9,17,20H2,1-8H3,(H,40,45)(H,41,46)/b12-10+/t21-,22-,23+,24-,25-,28-,31-,36-,37-/m1/s1
• InChIKey: PWHCJTWLVZDDMB-SECQMPRMSA-N
• XLogP: 5.55
• TPSA: 162.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.81
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,8,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate?

The IUPAC name of [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,8,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate (CID 145467066) is [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,8,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate.

What is the SMILES notation for [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,8,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate?

The canonical SMILES for [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,8,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@](C)(OC(=O)NC/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.

What is the InChIKey of [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,8,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate?

The InChIKey is PWHCJTWLVZDDMB-SECQMPRMSA-N. The full InChI is InChI=1S/C37H48N4O8/c1-9-28-37(8)31(41-35(46)49-37)23(4)29(42)21(2)20-36(7,25(6)22(3)30(43)24(5)33(44)47-28)48-34(45)40-17-10-12-26-13-15-27(16-14-26)32-38-18-11-19-39-32/h10-16,18-19,21-25,28,31H,9,17,20H2,1-8H3,(H,40,45)(H,41,46)/b12-10+/t21-,22-,23+,24-,25-,28-,31-,36-,37-/m1/s1.

What are the key properties of [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,8,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate?

[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,8,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate has a molecular weight of 676.81 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-1,5,7,8,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(4-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 145467066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).