tert-butyl (3S)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-3-phenylpropanoate;methane;1-(2-methylphenyl)-3-[4-(2-oxoethyl)phenyl]urea;hydrate

C52H66N6O9 — CID 160891553

About tert-butyl (3S)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-3-phenylpropanoate;methane;1-(2-methylphenyl)-3-[4-(2-oxoethyl)phenyl]urea;hydrate

tert-butyl (3S)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-3-phenylpropanoate;methane;1-(2-methylphenyl)-3-[4-(2-oxoethyl)phenyl]urea;hydrate (PubChem CID 160891553) has the molecular formula C52H66N6O9 and a molecular weight of 919.13 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-3-phenylpropanoate;methane;1-(2-methylphenyl)-3-[4-(2-oxoethyl)phenyl]urea;hydrate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-3-phenylpropanoate;methane;1-(2-methylphenyl)-3-[4-(2-oxoethyl)phenyl]urea;hydrate
• PubChem CID: 160891553
• Molecular Formula: C52H66N6O9
• Molecular Weight: 919.13 g/mol
• Exact Mass: 918.49
• IUPAC Name: tert-butyl (3S)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-3-phenylpropanoate;methane;1-(2-methylphenyl)-3-[4-(2-oxoethyl)phenyl]urea;hydrate
• SMILES: C.COCCCN(CC(=O)N[C@@H](CC(=O)OC(C)(C)C)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1.Cc1ccccc1NC(=O)Nc1ccc(CC=O)cc1.O
• InChI: InChI=1S/C35H44N4O6.C16H16N2O2.CH4.H2O/c1-25-12-9-10-15-29(25)38-34(43)36-28-18-16-26(17-19-28)22-32(41)39(20-11-21-44-5)24-31(40)37-30(27-13-7-6-8-14-27)23-33(42)45-35(2,3)4;1-12-4-2-3-5-15(12)18-16(20)17-14-8-6-13(7-9-14)10-11-19;;/h6-10,12-19,30H,11,20-24H2,1-5H3,(H,37,40)(H2,36,38,43);2-9,11H,10H2,1H3,(H2,17,18,20);1H4;1H2/t30-;;;/m0.../s1
• InChIKey: WPVZUAYCNMCIQV-DGFMSBLMSA-N
• XLogP: 8.83
• TPSA: 215.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.13
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-3-phenylpropanoate;methane;1-(2-methylphenyl)-3-[4-(2-oxoethyl)phenyl]urea;hydrate?

The IUPAC name of tert-butyl (3S)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-3-phenylpropanoate;methane;1-(2-methylphenyl)-3-[4-(2-oxoethyl)phenyl]urea;hydrate (CID 160891553) is tert-butyl (3S)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-3-phenylpropanoate;methane;1-(2-methylphenyl)-3-[4-(2-oxoethyl)phenyl]urea;hydrate.

What is the SMILES notation for tert-butyl (3S)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-3-phenylpropanoate;methane;1-(2-methylphenyl)-3-[4-(2-oxoethyl)phenyl]urea;hydrate?

The canonical SMILES for tert-butyl (3S)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-3-phenylpropanoate;methane;1-(2-methylphenyl)-3-[4-(2-oxoethyl)phenyl]urea;hydrate is C.COCCCN(CC(=O)N[C@@H](CC(=O)OC(C)(C)C)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1.Cc1ccccc1NC(=O)Nc1ccc(CC=O)cc1.O.

What is the InChIKey of tert-butyl (3S)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-3-phenylpropanoate;methane;1-(2-methylphenyl)-3-[4-(2-oxoethyl)phenyl]urea;hydrate?

The InChIKey is WPVZUAYCNMCIQV-DGFMSBLMSA-N. The full InChI is InChI=1S/C35H44N4O6.C16H16N2O2.CH4.H2O/c1-25-12-9-10-15-29(25)38-34(43)36-28-18-16-26(17-19-28)22-32(41)39(20-11-21-44-5)24-31(40)37-30(27-13-7-6-8-14-27)23-33(42)45-35(2,3)4;1-12-4-2-3-5-15(12)18-16(20)17-14-8-6-13(7-9-14)10-11-19;;/h6-10,12-19,30H,11,20-24H2,1-5H3,(H,37,40)(H2,36,38,43);2-9,11H,10H2,1H3,(H2,17,18,20);1H4;1H2/t30-;;;/m0.../s1.

What are the key properties of tert-butyl (3S)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-3-phenylpropanoate;methane;1-(2-methylphenyl)-3-[4-(2-oxoethyl)phenyl]urea;hydrate?

tert-butyl (3S)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-3-phenylpropanoate;methane;1-(2-methylphenyl)-3-[4-(2-oxoethyl)phenyl]urea;hydrate has a molecular weight of 919.13 g/mol, XLogP of 8.83, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-3-phenylpropanoate;methane;1-(2-methylphenyl)-3-[4-(2-oxoethyl)phenyl]urea;hydrate is sourced from PubChem (CID 160891553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).