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

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

[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate (PubChem CID 118934167) has the molecular formula C29H33F2N3O8 and a molecular weight of 589.59 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name	[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate
PubChem CID	118934167
Molecular Formula	C29H33F2N3O8
Molecular Weight	589.59 g/mol
Exact Mass	589.22
IUPAC Name	[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate
SMILES	COC(=O)[C@H](COC(=O)C1CCCN1C(C)=O)NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OCCc1ccccc1
InChI	InChI=1S/C29H33F2N3O8/c1-18(35)34-11-6-9-25(34)28(38)42-17-24(27(37)40-2)32-26(36)23(15-20-13-21(30)16-22(31)14-20)33-29(39)41-12-10-19-7-4-3-5-8-19/h3-5,7-8,13-14,16,23-25H,6,9-12,15,17H2,1-2H3,(H,32,36)(H,33,39)/t23-,24-,25?/m0/s1
InChIKey	IAJHMOAHTLEPKS-JWDFLIAJSA-N
XLogP	2.06
TPSA	140.34 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.59
LogP ≤ 5	2.06
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)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate?

The IUPAC name of [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate (CID 118934167) is [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate.

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

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

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

The InChIKey is IAJHMOAHTLEPKS-JWDFLIAJSA-N. The full InChI is InChI=1S/C29H33F2N3O8/c1-18(35)34-11-6-9-25(34)28(38)42-17-24(27(37)40-2)32-26(36)23(15-20-13-21(30)16-22(31)14-20)33-29(39)41-12-10-19-7-4-3-5-8-19/h3-5,7-8,13-14,16,23-25H,6,9-12,15,17H2,1-2H3,(H,32,36)(H,33,39)/t23-,24-,25?/m0/s1.

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

[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate has a molecular weight of 589.59 g/mol, XLogP of 2.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118934167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).