3-[[(2S,3S,4S,5S)-1-(2-aminoacetyl)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid

C29H38N4O7 — CID 71562758

IUPAC3-[[(2S,3S,4S,5S)-1-(2-aminoacetyl)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N(C(=O)CN)[C@]1(C)C(=O)NCCC(=O)O
InChIInChI=1S/C29H38N4O7/c1-4-19(2)27(40-18-20-11-7-5-8-12-20)24-26(33(38)39)25(21-13-9-6-10-14-21)32(22(34)17-30)29(24,3)28(37)31-16-15-23(35)36/h5-14,19,24-27H,4,15-18,30H2,1-3H3,(H,31,37)(H,35,36)/t19-,24+,25-,26-,27-,29-/m0/s1
InChIKeyFUELQTGWYFWOJC-POVNMVQCSA-N
MW554.64 g/mol
LogP2.77
Rot. Bonds13

About 3-[[(2S,3S,4S,5S)-1-(2-aminoacetyl)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid

3-[[(2S,3S,4S,5S)-1-(2-aminoacetyl)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 71562758) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is 3-[[(2S,3S,4S,5S)-1-(2-aminoacetyl)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,3S,4S,5S)-1-(2-aminoacetyl)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID71562758
Molecular FormulaC29H38N4O7
Molecular Weight554.64 g/mol
Exact Mass554.27
IUPAC Name3-[[(2S,3S,4S,5S)-1-(2-aminoacetyl)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N(C(=O)CN)[C@]1(C)C(=O)NCCC(=O)O
InChIInChI=1S/C29H38N4O7/c1-4-19(2)27(40-18-20-11-7-5-8-12-20)24-26(33(38)39)25(21-13-9-6-10-14-21)32(22(34)17-30)29(24,3)28(37)31-16-15-23(35)36/h5-14,19,24-27H,4,15-18,30H2,1-3H3,(H,31,37)(H,35,36)/t19-,24+,25-,26-,27-,29-/m0/s1
InChIKeyFUELQTGWYFWOJC-POVNMVQCSA-N
XLogP2.77
TPSA165.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
6-[[(2S,3S,4S,5S)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]hexanoic acid
CID 71562757
methyl 3-[[(2R,3S,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate
CID 67158146
methyl 3-[[(2S,3R,4S,5S)-2-methyl-3-[(2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoate
CID 67158145
3-[[(2S,3R,4S,5S)-3-[(2S)-1-[(2-fluorophenyl)methoxy]-2-methylbutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 16718113
3-[[(2S,3R,4S,5S)-5-(furan-2-yl)-3-(2-methyl-1-phenylmethoxypropyl)-4-nitropyrrolidine-2-carbonyl]amino]propanoic acid
CID 67157918
2-[[(2S,3R,4S,5S)-5-cyclopropyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitropyrrolidine-2-carbonyl]amino]acetic acid
CID 11350990
(2S,3R,4S,5S)-3-[(1S)-2-methyl-1-phenylmethoxypropyl]-4-nitro-5-phenylpyrrolidine-2-carboxylic acid
CID 69219844
2-amino-3-methyl-N-[(4-nitrophenyl)methyl]pentanamide;hydrochloride
CID 119708450
3-[[(2R)-2-benzyl-3-methylbutanoyl]amino]propanoic acid
CID 124682272
benzyl 3,4-dimethylhexanoate
CID 123356915
(5S)-5-[(1R,2R)-2-methyl-1-phenylmethoxybutyl]oxolan-2-one
CID 11139931

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S,4S,5S)-1-(2-aminoacetyl)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S,3S,4S,5S)-1-(2-aminoacetyl)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 71562758) is 3-[[(2S,3S,4S,5S)-1-(2-aminoacetyl)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S,3S,4S,5S)-1-(2-aminoacetyl)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S,3S,4S,5S)-1-(2-aminoacetyl)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid is CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)N(C(=O)CN)[C@]1(C)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(2S,3S,4S,5S)-1-(2-aminoacetyl)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is FUELQTGWYFWOJC-POVNMVQCSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-4-19(2)27(40-18-20-11-7-5-8-12-20)24-26(33(38)39)25(21-13-9-6-10-14-21)32(22(34)17-30)29(24,3)28(37)31-16-15-23(35)36/h5-14,19,24-27H,4,15-18,30H2,1-3H3,(H,31,37)(H,35,36)/t19-,24+,25-,26-,27-,29-/m0/s1.
What are the key properties of 3-[[(2S,3S,4S,5S)-1-(2-aminoacetyl)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid?
3-[[(2S,3S,4S,5S)-1-(2-aminoacetyl)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 554.64 g/mol, XLogP of 2.77, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S,4S,5S)-1-(2-aminoacetyl)-2-methyl-3-[(1S,2S)-2-methyl-1-phenylmethoxybutyl]-4-nitro-5-phenylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71562758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).