[(2R)-2-[[(1R,2R,5S,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate

C44H52N4O7 — CID 23871611

About [(2R)-2-[[(1R,2R,5S,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate

[(2R)-2-[[(1R,2R,5S,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (PubChem CID 23871611) has the molecular formula C44H52N4O7 and a molecular weight of 748.92 g/mol. Its IUPAC name is [(2R)-2-[[(1R,2R,5S,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[[(1R,2R,5S,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
• PubChem CID: 23871611
• Molecular Formula: C44H52N4O7
• Molecular Weight: 748.92 g/mol
• Exact Mass: 748.38
• IUPAC Name: [(2R)-2-[[(1R,2R,5S,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
• SMILES: C=CCCC(=O)OC[C@H](NC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)c2ccc(N(CC)CC)cc2)N([C@H](CO)c2ccccc2)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C44H52N4O7/c1-5-9-20-37(50)54-29-34(30-16-12-10-13-17-30)45-41(51)38-36-25-26-44(55-36)39(38)42(52)48(35(28-49)31-18-14-11-15-19-31)40(44)43(53)47(27-6-2)33-23-21-32(22-24-33)46(7-3)8-4/h5-6,10-19,21-24,34-36,38-40,49H,1-2,7-9,20,25-29H2,3-4H3,(H,45,51)/t34-,35+,36-,38+,39+,40-,44+/m0/s1
• InChIKey: BDHICOIGLOODAV-VYNGFOFHSA-N
• XLogP: 5.53
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.92
LogP ≤ 5	5.53
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)-2-[[(1R,2R,5S,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The IUPAC name of [(2R)-2-[[(1R,2R,5S,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (CID 23871611) is [(2R)-2-[[(1R,2R,5S,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate.

What is the SMILES notation for [(2R)-2-[[(1R,2R,5S,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The canonical SMILES for [(2R)-2-[[(1R,2R,5S,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate is C=CCCC(=O)OC[C@H](NC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)c2ccc(N(CC)CC)cc2)N([C@H](CO)c2ccccc2)C(=O)[C@@H]13)c1ccccc1.

What is the InChIKey of [(2R)-2-[[(1R,2R,5S,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The InChIKey is BDHICOIGLOODAV-VYNGFOFHSA-N. The full InChI is InChI=1S/C44H52N4O7/c1-5-9-20-37(50)54-29-34(30-16-12-10-13-17-30)45-41(51)38-36-25-26-44(55-36)39(38)42(52)48(35(28-49)31-18-14-11-15-19-31)40(44)43(53)47(27-6-2)33-23-21-32(22-24-33)46(7-3)8-4/h5-6,10-19,21-24,34-36,38-40,49H,1-2,7-9,20,25-29H2,3-4H3,(H,45,51)/t34-,35+,36-,38+,39+,40-,44+/m0/s1.

What are the key properties of [(2R)-2-[[(1R,2R,5S,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

[(2R)-2-[[(1R,2R,5S,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate has a molecular weight of 748.92 g/mol, XLogP of 5.53, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(1R,2R,5S,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate is sourced from PubChem (CID 23871611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).