[(2S)-3-[[3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate

About [(2S)-3-[[3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate

[(2S)-3-[[3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate (PubChem CID 145029862) has the molecular formula C30H35F2N3O8 and a molecular weight of 603.62 g/mol. Its IUPAC name is [(2S)-3-[[3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name	[(2S)-3-[[3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
PubChem CID	145029862
Molecular Formula	C30H35F2N3O8
Molecular Weight	603.62 g/mol
Exact Mass	603.24
IUPAC Name	[(2S)-3-[[3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
SMILES	COC(=O)C(NC(=O)C(Cc1cc(F)cc(F)c1)NC(=O)OCCc1ccccc1)[C@H](C)OC(=O)C1CCCN1C(C)=O
InChI	InChI=1S/C30H35F2N3O8/c1-18(43-28(38)25-10-7-12-35(25)19(2)36)26(29(39)41-3)34-27(37)24(16-21-14-22(31)17-23(32)15-21)33-30(40)42-13-11-20-8-5-4-6-9-20/h4-6,8-9,14-15,17-18,24-26H,7,10-13,16H2,1-3H3,(H,33,40)(H,34,37)/t18-,24?,25?,26?/m0/s1
InChIKey	BBOWRSDKBDDNSQ-RSGNCDEHSA-N
XLogP	2.45
TPSA	140.34 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.62
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?

The IUPAC name of [(2S)-3-[[3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate (CID 145029862) is [(2S)-3-[[3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate.

What is the SMILES notation for [(2S)-3-[[3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?

The canonical SMILES for [(2S)-3-[[3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate is COC(=O)C(NC(=O)C(Cc1cc(F)cc(F)c1)NC(=O)OCCc1ccccc1)[C@H](C)OC(=O)C1CCCN1C(C)=O.

What is the InChIKey of [(2S)-3-[[3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?

The InChIKey is BBOWRSDKBDDNSQ-RSGNCDEHSA-N. The full InChI is InChI=1S/C30H35F2N3O8/c1-18(43-28(38)25-10-7-12-35(25)19(2)36)26(29(39)41-3)34-27(37)24(16-21-14-22(31)17-23(32)15-21)33-30(40)42-13-11-20-8-5-4-6-9-20/h4-6,8-9,14-15,17-18,24-26H,7,10-13,16H2,1-3H3,(H,33,40)(H,34,37)/t18-,24?,25?,26?/m0/s1.

What are the key properties of [(2S)-3-[[3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?

[(2S)-3-[[3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate has a molecular weight of 603.62 g/mol, XLogP of 2.45, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 145029862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).