methyl 3-[[(2S,3S,4S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate

C38H42N4O9 — CID 71563123

IUPACmethyl 3-[[(2S,3S,4S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate
SMILESCC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N(C(=O)CN2C(=O)c3ccccc3C2=O)[C@]1(C)C(=O)NCCC(=O)OC
InChIInChI=1S/C38H42N4O9/c1-5-24(2)34(51-23-25-14-8-6-9-15-25)31-33(42(48)49)32(26-16-10-7-11-17-26)41(38(31,3)37(47)39-21-20-30(44)50-4)29(43)22-40-35(45)27-18-12-13-19-28(27)36(40)46/h6-19,24,31-34H,5,20-23H2,1-4H3,(H,39,47)/t24-,31+,32-,33-,34-,38-/m0/s1
InChIKeyIVTOBSSUHPAZQC-PQYJWBTFSA-N
MW698.77 g/mol
LogP4.20
Rot. Bonds14

About methyl 3-[[(2S,3S,4S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate

methyl 3-[[(2S,3S,4S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 71563123) has the molecular formula C38H42N4O9 and a molecular weight of 698.77 g/mol. Its IUPAC name is methyl 3-[[(2S,3S,4S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S,3S,4S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate
PubChem CID71563123
Molecular FormulaC38H42N4O9
Molecular Weight698.77 g/mol
Exact Mass698.30
IUPAC Namemethyl 3-[[(2S,3S,4S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate
SMILESCC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N(C(=O)CN2C(=O)c3ccccc3C2=O)[C@]1(C)C(=O)NCCC(=O)OC
InChIInChI=1S/C38H42N4O9/c1-5-24(2)34(51-23-25-14-8-6-9-15-25)31-33(42(48)49)32(26-16-10-7-11-17-26)41(38(31,3)37(47)39-21-20-30(44)50-4)29(43)22-40-35(45)27-18-12-13-19-28(27)36(40)46/h6-19,24,31-34H,5,20-23H2,1-4H3,(H,39,47)/t24-,31+,32-,33-,34-,38-/m0/s1
InChIKeyIVTOBSSUHPAZQC-PQYJWBTFSA-N
XLogP4.20
TPSA165.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.77
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 3-[[(2S,3S,4S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S,3S,4S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(2S,3S,4S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate (CID 71563123) is methyl 3-[[(2S,3S,4S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(2S,3S,4S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(2S,3S,4S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate is CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N(C(=O)CN2C(=O)c3ccccc3C2=O)[C@]1(C)C(=O)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[(2S,3S,4S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is IVTOBSSUHPAZQC-PQYJWBTFSA-N. The full InChI is InChI=1S/C38H42N4O9/c1-5-24(2)34(51-23-25-14-8-6-9-15-25)31-33(42(48)49)32(26-16-10-7-11-17-26)41(38(31,3)37(47)39-21-20-30(44)50-4)29(43)22-40-35(45)27-18-12-13-19-28(27)36(40)46/h6-19,24,31-34H,5,20-23H2,1-4H3,(H,39,47)/t24-,31+,32-,33-,34-,38-/m0/s1.
What are the key properties of methyl 3-[[(2S,3S,4S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate?
methyl 3-[[(2S,3S,4S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 698.77 g/mol, XLogP of 4.20, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S,3S,4S,5S)-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 71563123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).