benzyl 1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]piperidine-4-carboxylate

C34H35N5O7 — CID 58290523

About benzyl 1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]piperidine-4-carboxylate

benzyl 1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]piperidine-4-carboxylate (PubChem CID 58290523) has the molecular formula C34H35N5O7 and a molecular weight of 625.68 g/mol. Its IUPAC name is benzyl 1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: benzyl 1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]piperidine-4-carboxylate
• PubChem CID: 58290523
• Molecular Formula: C34H35N5O7
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.25
• IUPAC Name: benzyl 1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]piperidine-4-carboxylate
• SMILES: NC1=NCc2cc(NC(=O)[C@H](O)[C@H]3OCCN(c4cccc(C(=O)N5CCC(C(=O)OCc6ccccc6)CC5)c4)C3=O)ccc21
• InChI: InChI=1S/C34H35N5O7/c35-30-27-10-9-25(17-24(27)19-36-30)37-31(41)28(40)29-33(43)39(15-16-45-29)26-8-4-7-23(18-26)32(42)38-13-11-22(12-14-38)34(44)46-20-21-5-2-1-3-6-21/h1-10,17-18,22,28-29,40H,11-16,19-20H2,(H2,35,36)(H,37,41)/t28-,29-/m1/s1
• InChIKey: ZCTKSWYSQQMGAX-FQLXRVMXSA-N
• XLogP: 2.23
• TPSA: 163.86 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	625.68
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]piperidine-4-carboxylate?

The IUPAC name of benzyl 1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]piperidine-4-carboxylate (CID 58290523) is benzyl 1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]piperidine-4-carboxylate.

What is the SMILES notation for benzyl 1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]piperidine-4-carboxylate?

The canonical SMILES for benzyl 1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]piperidine-4-carboxylate is NC1=NCc2cc(NC(=O)[C@H](O)[C@H]3OCCN(c4cccc(C(=O)N5CCC(C(=O)OCc6ccccc6)CC5)c4)C3=O)ccc21.

What is the InChIKey of benzyl 1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]piperidine-4-carboxylate?

The InChIKey is ZCTKSWYSQQMGAX-FQLXRVMXSA-N. The full InChI is InChI=1S/C34H35N5O7/c35-30-27-10-9-25(17-24(27)19-36-30)37-31(41)28(40)29-33(43)39(15-16-45-29)26-8-4-7-23(18-26)32(42)38-13-11-22(12-14-38)34(44)46-20-21-5-2-1-3-6-21/h1-10,17-18,22,28-29,40H,11-16,19-20H2,(H2,35,36)(H,37,41)/t28-,29-/m1/s1.

What are the key properties of benzyl 1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]piperidine-4-carboxylate?

benzyl 1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]piperidine-4-carboxylate has a molecular weight of 625.68 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-[3-[(2R)-2-[(1R)-2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 58290523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).