[(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate

C33H33N5O7S — CID 169199338

About [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate

[(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate (PubChem CID 169199338) has the molecular formula C33H33N5O7S and a molecular weight of 643.72 g/mol. Its IUPAC name is [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate.

Molecular Properties

• Compound Name: [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate
• PubChem CID: 169199338
• Molecular Formula: C33H33N5O7S
• Molecular Weight: 643.72 g/mol
• Exact Mass: 643.21
• IUPAC Name: [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate
• SMILES: CC(=O)O/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc4cc5ccccc5cc4c2)OCCO3)c1
• InChI: InChI=1S/C33H33N5O7S/c1-19(28-14-26(17-46-28)30(34)37-45-20(2)39)36-32(42)27-15-33(43-9-10-44-33)18-38(27)29(40)16-35-31(41)24-8-7-23-11-21-5-3-4-6-22(21)12-25(23)13-24/h3-8,11-14,17,19,27H,9-10,15-16,18H2,1-2H3,(H2,34,37)(H,35,41)(H,36,42)/t19-,27+/m1/s1
• InChIKey: PMSJOIFRURYVLC-WINIVTDRSA-N
• XLogP: 3.19
• TPSA: 161.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.72
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate?

The IUPAC name of [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate (CID 169199338) is [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate.

What is the SMILES notation for [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate?

The canonical SMILES for [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate is CC(=O)O/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc4cc5ccccc5cc4c2)OCCO3)c1.

What is the InChIKey of [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate?

The InChIKey is PMSJOIFRURYVLC-WINIVTDRSA-N. The full InChI is InChI=1S/C33H33N5O7S/c1-19(28-14-26(17-46-28)30(34)37-45-20(2)39)36-32(42)27-15-33(43-9-10-44-33)18-38(27)29(40)16-35-31(41)24-8-7-23-11-21-5-3-4-6-22(21)12-25(23)13-24/h3-8,11-14,17,19,27H,9-10,15-16,18H2,1-2H3,(H2,34,37)(H,35,41)(H,36,42)/t19-,27+/m1/s1.

What are the key properties of [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate?

[(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate has a molecular weight of 643.72 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino-[5-[(1R)-1-[[(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbonyl]amino]ethyl]thiophen-3-yl]methylidene]amino] acetate is sourced from PubChem (CID 169199338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).