(4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate

C27H29N5O9S — CID 151205906

IUPAC(4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESO=C(N[C@@H]1CCN(C(=O)/C=C/[C@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H29N5O9S/c33-25(29-12-11-20(14-29)28-26(34)40-16-18-1-5-21(6-2-18)31(36)37)10-9-23-13-24(42)15-30(23)27(35)41-17-19-3-7-22(8-4-19)32(38)39/h1-10,20,23-24,42H,11-17H2,(H,28,34)/b10-9+/t20-,23+,24+/m1/s1
InChIKeyNJGPRIMJEZQYFA-NESZAOROSA-N
MW599.62 g/mol
LogP3.60
Rot. Bonds9

About (4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 151205906) has the molecular formula C27H29N5O9S and a molecular weight of 599.62 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID151205906
Molecular FormulaC27H29N5O9S
Molecular Weight599.62 g/mol
Exact Mass599.17
IUPAC Name(4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESO=C(N[C@@H]1CCN(C(=O)/C=C/[C@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H29N5O9S/c33-25(29-12-11-20(14-29)28-26(34)40-16-18-1-5-21(6-2-18)31(36)37)10-9-23-13-24(42)15-30(23)27(35)41-17-19-3-7-22(8-4-19)32(38)39/h1-10,20,23-24,42H,11-17H2,(H,28,34)/b10-9+/t20-,23+,24+/m1/s1
InChIKeyNJGPRIMJEZQYFA-NESZAOROSA-N
XLogP3.60
TPSA174.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.62
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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

(4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57307858
(4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate
CID 67733624
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate
CID 139665070
3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 175803732
(4-nitrophenyl)methyl (2S,4S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10833979
(4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 57040603
(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 18647676
(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 19990919
(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 151205906) is (4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate is O=C(N[C@@H]1CCN(C(=O)/C=C/[C@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is NJGPRIMJEZQYFA-NESZAOROSA-N. The full InChI is InChI=1S/C27H29N5O9S/c33-25(29-12-11-20(14-29)28-26(34)40-16-18-1-5-21(6-2-18)31(36)37)10-9-23-13-24(42)15-30(23)27(35)41-17-19-3-7-22(8-4-19)32(38)39/h1-10,20,23-24,42H,11-17H2,(H,28,34)/b10-9+/t20-,23+,24+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 599.62 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 151205906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).