(4-methoxyphenyl)methyl 3-[[(2S,4S)-1-[(4-nitrophenyl)methyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate

C27H27N3O6S — CID 25230572

IUPAC(4-methoxyphenyl)methyl 3-[[(2S,4S)-1-[(4-nitrophenyl)methyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCOc1ccc(COC(=O)c2cccc(NC(=O)[C@@H]3C[C@H](S)CN3Cc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C27H27N3O6S/c1-35-23-11-7-19(8-12-23)17-36-27(32)20-3-2-4-21(13-20)28-26(31)25-14-24(37)16-29(25)15-18-5-9-22(10-6-18)30(33)34/h2-13,24-25,37H,14-17H2,1H3,(H,28,31)/t24-,25-/m0/s1
InChIKeyKVELVFQZYPIUKN-DQEYMECFSA-N
MW521.60 g/mol
LogP4.47
Rot. Bonds9

About (4-methoxyphenyl)methyl 3-[[(2S,4S)-1-[(4-nitrophenyl)methyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate

(4-methoxyphenyl)methyl 3-[[(2S,4S)-1-[(4-nitrophenyl)methyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 25230572) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-[[(2S,4S)-1-[(4-nitrophenyl)methyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 3-[[(2S,4S)-1-[(4-nitrophenyl)methyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate
PubChem CID25230572
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC Name(4-methoxyphenyl)methyl 3-[[(2S,4S)-1-[(4-nitrophenyl)methyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate
SMILESCOc1ccc(COC(=O)c2cccc(NC(=O)[C@@H]3C[C@H](S)CN3Cc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C27H27N3O6S/c1-35-23-11-7-19(8-12-23)17-36-27(32)20-3-2-4-21(13-20)28-26(31)25-14-24(37)16-29(25)15-18-5-9-22(10-6-18)30(33)34/h2-13,24-25,37H,14-17H2,1H3,(H,28,31)/t24-,25-/m0/s1
InChIKeyKVELVFQZYPIUKN-DQEYMECFSA-N
XLogP4.47
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl)methyl 3-acetamidobenzoate
CID 2582139
(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 965891
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate
CID 126185931
(3-nitrophenyl)methyl 3-(propanoylamino)benzoate
CID 891541
[3-(4-nitrophenoxy)phenyl]methyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 126187357
(4-nitrophenyl)methyl 3-(dimethylamino)benzoate
CID 2365158
methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate
CID 19081261
(3-nitrophenyl)methyl 3-[(3-methylbenzoyl)amino]benzoate
CID 3916843
methyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate
CID 56633635
(3-chlorophenyl)methyl 3-[(4-methoxybenzoyl)amino]benzoate
CID 1305098
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-[[(2S,4S)-1-[(4-nitrophenyl)methyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of (4-methoxyphenyl)methyl 3-[[(2S,4S)-1-[(4-nitrophenyl)methyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate (CID 25230572) is (4-methoxyphenyl)methyl 3-[[(2S,4S)-1-[(4-nitrophenyl)methyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 3-[[(2S,4S)-1-[(4-nitrophenyl)methyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for (4-methoxyphenyl)methyl 3-[[(2S,4S)-1-[(4-nitrophenyl)methyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate is COc1ccc(COC(=O)c2cccc(NC(=O)[C@@H]3C[C@H](S)CN3Cc3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 3-[[(2S,4S)-1-[(4-nitrophenyl)methyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is KVELVFQZYPIUKN-DQEYMECFSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-35-23-11-7-19(8-12-23)17-36-27(32)20-3-2-4-21(13-20)28-26(31)25-14-24(37)16-29(25)15-18-5-9-22(10-6-18)30(33)34/h2-13,24-25,37H,14-17H2,1H3,(H,28,31)/t24-,25-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl 3-[[(2S,4S)-1-[(4-nitrophenyl)methyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate?
(4-methoxyphenyl)methyl 3-[[(2S,4S)-1-[(4-nitrophenyl)methyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 521.60 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 3-[[(2S,4S)-1-[(4-nitrophenyl)methyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 25230572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).