(2R)-N-[(2S,5R)-5-butyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide

C37H47N3O6 — CID 149260690

About (2R)-N-[(2S,5R)-5-butyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide

(2R)-N-[(2S,5R)-5-butyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide (PubChem CID 149260690) has the molecular formula C37H47N3O6 and a molecular weight of 629.80 g/mol. Its IUPAC name is (2R)-N-[(2S,5R)-5-butyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,5R)-5-butyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide
• PubChem CID: 149260690
• Molecular Formula: C37H47N3O6
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.35
• IUPAC Name: (2R)-N-[(2S,5R)-5-butyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide
• SMILES: CCCC[C@H](CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)CC(=O)CN1CCOCC1)C(=O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C37H47N3O6/c1-3-4-12-28(36(44)34(42)16-15-27-10-6-5-7-11-27)23-35(43)33(22-29-24-38-32-14-9-8-13-31(29)32)39-37(45)26(2)21-30(41)25-40-17-19-46-20-18-40/h5-11,13-14,24,26,28,33,38H,3-4,12,15-23,25H2,1-2H3,(H,39,45)/t26-,28-,33+/m1/s1
• InChIKey: XPEGAGCFGNIQGZ-UHRJZISRSA-N
• XLogP: 4.66
• TPSA: 125.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,5R)-5-butyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?

The IUPAC name of (2R)-N-[(2S,5R)-5-butyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide (CID 149260690) is (2R)-N-[(2S,5R)-5-butyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide.

What is the SMILES notation for (2R)-N-[(2S,5R)-5-butyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?

The canonical SMILES for (2R)-N-[(2S,5R)-5-butyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide is CCCC[C@H](CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)CC(=O)CN1CCOCC1)C(=O)C(=O)CCc1ccccc1.

What is the InChIKey of (2R)-N-[(2S,5R)-5-butyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?

The InChIKey is XPEGAGCFGNIQGZ-UHRJZISRSA-N. The full InChI is InChI=1S/C37H47N3O6/c1-3-4-12-28(36(44)34(42)16-15-27-10-6-5-7-11-27)23-35(43)33(22-29-24-38-32-14-9-8-13-31(29)32)39-37(45)26(2)21-30(41)25-40-17-19-46-20-18-40/h5-11,13-14,24,26,28,33,38H,3-4,12,15-23,25H2,1-2H3,(H,39,45)/t26-,28-,33+/m1/s1.

What are the key properties of (2R)-N-[(2S,5R)-5-butyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide?

(2R)-N-[(2S,5R)-5-butyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide has a molecular weight of 629.80 g/mol, XLogP of 4.66, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,5R)-5-butyl-1-(1H-indol-3-yl)-3,6,7-trioxo-9-phenylnonan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide is sourced from PubChem (CID 149260690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).