[(2S,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate

About [(2S,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate

[(2S,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate (PubChem CID 118934349) has the molecular formula C30H44F2N4O7 and a molecular weight of 610.70 g/mol. Its IUPAC name is [(2S,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name	[(2S,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
PubChem CID	118934349
Molecular Formula	C30H44F2N4O7
Molecular Weight	610.70 g/mol
Exact Mass	610.32
IUPAC Name	[(2S,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
SMILES	COC(=O)[C@@H](NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NCCCCCC(C)C)[C@H](C)OC(=O)C1CCCN1C(C)=O
InChI	InChI=1S/C30H44F2N4O7/c1-18(2)10-7-6-8-12-33-30(41)34-24(16-21-14-22(31)17-23(32)15-21)27(38)35-26(29(40)42-5)19(3)43-28(39)25-11-9-13-36(25)20(4)37/h14-15,17-19,24-26H,6-13,16H2,1-5H3,(H,35,38)(H2,33,34,41)/t19-,24-,25?,26-/m0/s1
InChIKey	YMMQAUDNCGKSQJ-LOCDNFQHSA-N
XLogP	2.99
TPSA	143.14 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	15
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?

The IUPAC name of [(2S,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate (CID 118934349) is [(2S,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate.

What is the SMILES notation for [(2S,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?

The canonical SMILES for [(2S,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate is COC(=O)[C@@H](NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NCCCCCC(C)C)[C@H](C)OC(=O)C1CCCN1C(C)=O.

What is the InChIKey of [(2S,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?

The InChIKey is YMMQAUDNCGKSQJ-LOCDNFQHSA-N. The full InChI is InChI=1S/C30H44F2N4O7/c1-18(2)10-7-6-8-12-33-30(41)34-24(16-21-14-22(31)17-23(32)15-21)27(38)35-26(29(40)42-5)19(3)43-28(39)25-11-9-13-36(25)20(4)37/h14-15,17-19,24-26H,6-13,16H2,1-5H3,(H,35,38)(H2,33,34,41)/t19-,24-,25?,26-/m0/s1.

What are the key properties of [(2S,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?

[(2S,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate has a molecular weight of 610.70 g/mol, XLogP of 2.99, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118934349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).