tert-butyl (2S)-2-[[1-[[5-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C38H63N5O9 — CID 146623317

About tert-butyl (2S)-2-[[1-[[5-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[1-[[5-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 146623317) has the molecular formula C38H63N5O9 and a molecular weight of 733.95 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[1-[[5-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[1-[[5-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 146623317
• Molecular Formula: C38H63N5O9
• Molecular Weight: 733.95 g/mol
• Exact Mass: 733.46
• IUPAC Name: tert-butyl (2S)-2-[[1-[[5-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: COc1c(C)c(C)c(OC)c(CCCOC(=O)NCCCC(NC(=O)C(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C(C)C)C(=O)NC(C)C)c1C
• InChI: InChI=1S/C38H63N5O9/c1-22(2)30(42-34(45)29-18-14-20-43(29)37(48)52-38(8,9)10)35(46)41-28(33(44)40-23(3)4)17-13-19-39-36(47)51-21-15-16-27-26(7)31(49-11)24(5)25(6)32(27)50-12/h22-23,28-30H,13-21H2,1-12H3,(H,39,47)(H,40,44)(H,41,46)(H,42,45)/t28?,29-,30?/m0/s1
• InChIKey: SCFGOFYMHZKXEX-GBYJYRDPSA-N
• XLogP: 4.62
• TPSA: 173.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.95
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[1-[[5-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[1-[[5-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 146623317) is tert-butyl (2S)-2-[[1-[[5-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[1-[[5-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[1-[[5-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is COc1c(C)c(C)c(OC)c(CCCOC(=O)NCCCC(NC(=O)C(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)C(C)C)C(=O)NC(C)C)c1C.

What is the InChIKey of tert-butyl (2S)-2-[[1-[[5-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is SCFGOFYMHZKXEX-GBYJYRDPSA-N. The full InChI is InChI=1S/C38H63N5O9/c1-22(2)30(42-34(45)29-18-14-20-43(29)37(48)52-38(8,9)10)35(46)41-28(33(44)40-23(3)4)17-13-19-39-36(47)51-21-15-16-27-26(7)31(49-11)24(5)25(6)32(27)50-12/h22-23,28-30H,13-21H2,1-12H3,(H,39,47)(H,40,44)(H,41,46)(H,42,45)/t28?,29-,30?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[1-[[5-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[1-[[5-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 733.95 g/mol, XLogP of 4.62, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[1-[[5-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146623317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).