[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C35H49BrN4O7 — CID 23814789

About [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23814789) has the molecular formula C35H49BrN4O7 and a molecular weight of 717.70 g/mol. Its IUPAC name is [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23814789
• Molecular Formula: C35H49BrN4O7
• Molecular Weight: 717.70 g/mol
• Exact Mass: 716.28
• IUPAC Name: [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)NC[C@@H](C)OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)c2ccc(N(CC)CC)cc2)N(CCCCO)C(=O)[C@@H]13
• InChI: InChI=1S/C35H49BrN4O7/c1-6-10-13-27(42)37-22-23(5)46-34(45)28-29-32(43)40(19-11-12-20-41)31(35(29)21-26(36)30(28)47-35)33(44)39(18-7-2)25-16-14-24(15-17-25)38(8-3)9-4/h6-7,14-17,23,26,28-31,41H,1-2,8-13,18-22H2,3-5H3,(H,37,42)/t23-,26?,28+,29-,30+,31+,35-/m1/s1
• InChIKey: MPGFSONHCRCRAG-AVAFYITNSA-N
• XLogP: 3.59
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.70
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23814789) is [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)NC[C@@H](C)OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)c2ccc(N(CC)CC)cc2)N(CCCCO)C(=O)[C@@H]13.

What is the InChIKey of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is MPGFSONHCRCRAG-AVAFYITNSA-N. The full InChI is InChI=1S/C35H49BrN4O7/c1-6-10-13-27(42)37-22-23(5)46-34(45)28-29-32(43)40(19-11-12-20-41)31(35(29)21-26(36)30(28)47-35)33(44)39(18-7-2)25-16-14-24(15-17-25)38(8-3)9-4/h6-7,14-17,23,26,28-31,41H,1-2,8-13,18-22H2,3-5H3,(H,37,42)/t23-,26?,28+,29-,30+,31+,35-/m1/s1.

What are the key properties of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 717.70 g/mol, XLogP of 3.59, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23814789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).