(5R,6R,7R)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H45N3O5 — CID 23982361

About (5R,6R,7R)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23982361) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23982361
• Molecular Formula: C32H45N3O5
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.34
• IUPAC Name: (5R,6R,7R)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)C(C)C)C23CC(C)[C@@]1(C)O3
• InChI: InChI=1S/C32H45N3O5/c1-8-16-33(19-23-14-12-11-13-15-23)28(37)25-26-29(38)35(24(10-3)20-36)27(30(39)34(17-9-2)21(4)5)32(26)18-22(6)31(25,7)40-32/h8-9,11-15,21-22,24-27,36H,1-2,10,16-20H2,3-7H3/t22?,24?,25-,26-,27?,31+,32?/m0/s1
• InChIKey: CTECNEAHIGDDCV-MZSXWMCFSA-N
• XLogP: 3.41
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23982361) is (5R,6R,7R)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7R)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)C(C)C)C23CC(C)[C@@]1(C)O3.

What is the InChIKey of (5R,6R,7R)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is CTECNEAHIGDDCV-MZSXWMCFSA-N. The full InChI is InChI=1S/C32H45N3O5/c1-8-16-33(19-23-14-12-11-13-15-23)28(37)25-26-29(38)35(24(10-3)20-36)27(30(39)34(17-9-2)21(4)5)32(26)18-22(6)31(25,7)40-32/h8-9,11-15,21-22,24-27,36H,1-2,10,16-20H2,3-7H3/t22?,24?,25-,26-,27?,31+,32?/m0/s1.

What are the key properties of (5R,6R,7R)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 551.73 g/mol, XLogP of 3.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23982361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).