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

C33H46N4O7 — CID 23871670

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

[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23871670) has the molecular formula C33H46N4O7 and a molecular weight of 610.75 g/mol. Its IUPAC name is [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-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] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23871670
• Molecular Formula: C33H46N4O7
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.34
• IUPAC Name: [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-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]2C(=O)N(CCO)[C@H](C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)[C@]23CC[C@H]1O3
• InChI: InChI=1S/C33H46N4O7/c1-6-10-11-26(39)34-21-22(5)43-32(42)27-25-16-17-33(44-25)28(27)30(40)37(19-20-38)29(33)31(41)36(18-7-2)24-14-12-23(13-15-24)35(8-3)9-4/h6-7,12-15,22,25,27-29,38H,1-2,8-11,16-21H2,3-5H3,(H,34,39)/t22-,25-,27+,28+,29-,33+/m1/s1
• InChIKey: PZCNISYSRCZODL-UIQIENIOSA-N
• XLogP: 2.43
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	2.43
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-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] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23871670) is [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-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] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-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] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-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]2C(=O)N(CCO)[C@H](C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)[C@]23CC[C@H]1O3.

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

The InChIKey is PZCNISYSRCZODL-UIQIENIOSA-N. The full InChI is InChI=1S/C33H46N4O7/c1-6-10-11-26(39)34-21-22(5)43-32(42)27-25-16-17-33(44-25)28(27)30(40)37(19-20-38)29(33)31(41)36(18-7-2)24-14-12-23(13-15-24)35(8-3)9-4/h6-7,12-15,22,25,27-29,38H,1-2,8-11,16-21H2,3-5H3,(H,34,39)/t22-,25-,27+,28+,29-,33+/m1/s1.

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

[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 610.75 g/mol, XLogP of 2.43, 16 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] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23871670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).