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

C37H41N3O4S — CID 23897216

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

(5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897216) has the molecular formula C37H41N3O4S and a molecular weight of 623.82 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23897216
• Molecular Formula: C37H41N3O4S
• Molecular Weight: 623.82 g/mol
• Exact Mass: 623.28
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2ccc4ccccc4c2)N(C(CC)CO)C(=O)[C@H]13
• InChI: InChI=1S/C37H41N3O4S/c1-4-20-38(23-25-12-8-7-9-13-25)34(42)31-30-18-19-37(45-30)32(31)35(43)40(28(6-3)24-41)33(37)36(44)39(21-5-2)29-17-16-26-14-10-11-15-27(26)22-29/h4-5,7-17,22,28,30-33,41H,1-2,6,18-21,23-24H2,3H3/t28?,30-,31+,32-,33?,37?/m0/s1
• InChIKey: XVLDUFVZZSMNSU-KXAKWLAVSA-N
• XLogP: 5.44
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.82
LogP ≤ 5	5.44
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 (5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897216) is (5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2ccc4ccccc4c2)N(C(CC)CO)C(=O)[C@H]13.

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

The InChIKey is XVLDUFVZZSMNSU-KXAKWLAVSA-N. The full InChI is InChI=1S/C37H41N3O4S/c1-4-20-38(23-25-12-8-7-9-13-25)34(42)31-30-18-19-37(45-30)32(31)35(43)40(28(6-3)24-41)33(37)36(44)39(21-5-2)29-17-16-26-14-10-11-15-27(26)22-29/h4-5,7-17,22,28,30-33,41H,1-2,6,18-21,23-24H2,3H3/t28?,30-,31+,32-,33?,37?/m0/s1.

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

(5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 623.82 g/mol, XLogP of 5.44, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).