(3S,4E)-4-[(4-carboxycyclohexyl)methylcarbamoylhydrazinylidene]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

C28H31N4O7- — CID 59947471

About (3S,4E)-4-[(4-carboxycyclohexyl)methylcarbamoylhydrazinylidene]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

(3S,4E)-4-[(4-carboxycyclohexyl)methylcarbamoylhydrazinylidene]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (PubChem CID 59947471) has the molecular formula C28H31N4O7- and a molecular weight of 535.58 g/mol. Its IUPAC name is (3S,4E)-4-[(4-carboxycyclohexyl)methylcarbamoylhydrazinylidene]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

Molecular Properties

• Compound Name: (3S,4E)-4-[(4-carboxycyclohexyl)methylcarbamoylhydrazinylidene]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
• PubChem CID: 59947471
• Molecular Formula: C28H31N4O7-
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.22
• IUPAC Name: (3S,4E)-4-[(4-carboxycyclohexyl)methylcarbamoylhydrazinylidene]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
• SMILES: O=C([O-])C[C@@H](/C=N/NC(=O)NCC1CCC(C(=O)O)CC1)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H32N4O7/c33-25(34)13-19(15-30-32-27(37)29-14-17-9-11-18(12-10-17)26(35)36)31-28(38)39-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-8,15,17-19,24H,9-14,16H2,(H,31,38)(H,33,34)(H,35,36)(H2,29,32,37)/p-1/b30-15+/t17?,18?,19-/m0/s1
• InChIKey: PRVQZMNYOLLJSH-UHFUIABVSA-M
• XLogP: 2.21
• TPSA: 169.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4E)-4-[(4-carboxycyclohexyl)methylcarbamoylhydrazinylidene]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?

The IUPAC name of (3S,4E)-4-[(4-carboxycyclohexyl)methylcarbamoylhydrazinylidene]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (CID 59947471) is (3S,4E)-4-[(4-carboxycyclohexyl)methylcarbamoylhydrazinylidene]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

What is the SMILES notation for (3S,4E)-4-[(4-carboxycyclohexyl)methylcarbamoylhydrazinylidene]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?

The canonical SMILES for (3S,4E)-4-[(4-carboxycyclohexyl)methylcarbamoylhydrazinylidene]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is O=C([O-])C[C@@H](/C=N/NC(=O)NCC1CCC(C(=O)O)CC1)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of (3S,4E)-4-[(4-carboxycyclohexyl)methylcarbamoylhydrazinylidene]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?

The InChIKey is PRVQZMNYOLLJSH-UHFUIABVSA-M. The full InChI is InChI=1S/C28H32N4O7/c33-25(34)13-19(15-30-32-27(37)29-14-17-9-11-18(12-10-17)26(35)36)31-28(38)39-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-8,15,17-19,24H,9-14,16H2,(H,31,38)(H,33,34)(H,35,36)(H2,29,32,37)/p-1/b30-15+/t17?,18?,19-/m0/s1.

What are the key properties of (3S,4E)-4-[(4-carboxycyclohexyl)methylcarbamoylhydrazinylidene]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?

(3S,4E)-4-[(4-carboxycyclohexyl)methylcarbamoylhydrazinylidene]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate has a molecular weight of 535.58 g/mol, XLogP of 2.21, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4E)-4-[(4-carboxycyclohexyl)methylcarbamoylhydrazinylidene]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 59947471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).