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

C42H56N4O8 — CID 23927573

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

[(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-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 23927573) has the molecular formula C42H56N4O8 and a molecular weight of 744.93 g/mol. Its IUPAC name is [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-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: [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-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: 23927573
• Molecular Formula: C42H56N4O8
• Molecular Weight: 744.93 g/mol
• Exact Mass: 744.41
• IUPAC Name: [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-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)N[C@@H](COC)[C@@H](OC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)c2ccc(N(CC)CC)cc2)N(CCCCO)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C42H56N4O8/c1-6-10-18-34(48)43-32(28-52-5)37(29-16-12-11-13-17-29)53-41(51)35-33-23-24-42(54-33)36(35)39(49)46(26-14-15-27-47)38(42)40(50)45(25-7-2)31-21-19-30(20-22-31)44(8-3)9-4/h6-7,11-13,16-17,19-22,32-33,35-38,47H,1-2,8-10,14-15,18,23-28H2,3-5H3,(H,43,48)/t32-,33-,35+,36+,37-,38-,42+/m0/s1
• InChIKey: JDDIFLAEHYZECN-XKEZDLCLSA-N
• XLogP: 4.58
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.93
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-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 [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-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 23927573) is [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-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 [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-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 [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-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)N[C@@H](COC)[C@@H](OC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)c2ccc(N(CC)CC)cc2)N(CCCCO)C(=O)[C@@H]13)c1ccccc1.

What is the InChIKey of [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-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 JDDIFLAEHYZECN-XKEZDLCLSA-N. The full InChI is InChI=1S/C42H56N4O8/c1-6-10-18-34(48)43-32(28-52-5)37(29-16-12-11-13-17-29)53-41(51)35-33-23-24-42(54-33)36(35)39(49)46(26-14-15-27-47)38(42)40(50)45(25-7-2)31-21-19-30(20-22-31)44(8-3)9-4/h6-7,11-13,16-17,19-22,32-33,35-38,47H,1-2,8-10,14-15,18,23-28H2,3-5H3,(H,43,48)/t32-,33-,35+,36+,37-,38-,42+/m0/s1.

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

[(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-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 744.93 g/mol, XLogP of 4.58, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7S)-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 23927573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).