2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[(3R,4R)-3,4-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-4-oxobutanoate

C42H49N9O7 — CID 11803412

IUPAC2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[(3R,4R)-3,4-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-4-oxobutanoate
SMILESCCN(CCOC(=O)CCC(=O)N1C[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C42H49N9O7/c1-2-49(33-17-13-31(14-18-33)47-48-32-15-19-34(20-16-32)51(56)57)23-24-58-40(53)22-21-39(52)50-27-37(45-41(54)35(43)25-29-9-5-3-6-10-29)38(28-50)46-42(55)36(44)26-30-11-7-4-8-12-30/h3-20,35-38H,2,21-28,43-44H2,1H3,(H,45,54)(H,46,55)/b48-47+/t35-,36-,37+,38+/m0/s1
InChIKeyDARYFTSWHSUZMB-GNTNVFSWSA-N
MW791.91 g/mol
LogP4.11
Rot. Bonds19

About 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[(3R,4R)-3,4-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-4-oxobutanoate

2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[(3R,4R)-3,4-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 11803412) has the molecular formula C42H49N9O7 and a molecular weight of 791.91 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[(3R,4R)-3,4-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[(3R,4R)-3,4-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-4-oxobutanoate
PubChem CID11803412
Molecular FormulaC42H49N9O7
Molecular Weight791.91 g/mol
Exact Mass791.38
IUPAC Name2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[(3R,4R)-3,4-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-4-oxobutanoate
SMILESCCN(CCOC(=O)CCC(=O)N1C[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C42H49N9O7/c1-2-49(33-17-13-31(14-18-33)47-48-32-15-19-34(20-16-32)51(56)57)23-24-58-40(53)22-21-39(52)50-27-37(45-41(54)35(43)25-29-9-5-3-6-10-29)38(28-50)46-42(55)36(44)26-30-11-7-4-8-12-30/h3-20,35-38H,2,21-28,43-44H2,1H3,(H,45,54)(H,46,55)/b48-47+/t35-,36-,37+,38+/m0/s1
InChIKeyDARYFTSWHSUZMB-GNTNVFSWSA-N
XLogP4.11
TPSA227.95 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.91
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[(3R,4R)-3,4-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-4-oxobutanoate?
The IUPAC name of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[(3R,4R)-3,4-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-4-oxobutanoate (CID 11803412) is 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[(3R,4R)-3,4-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[(3R,4R)-3,4-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-4-oxobutanoate?
The canonical SMILES for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[(3R,4R)-3,4-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-4-oxobutanoate is CCN(CCOC(=O)CCC(=O)N1C[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[(3R,4R)-3,4-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-4-oxobutanoate?
The InChIKey is DARYFTSWHSUZMB-GNTNVFSWSA-N. The full InChI is InChI=1S/C42H49N9O7/c1-2-49(33-17-13-31(14-18-33)47-48-32-15-19-34(20-16-32)51(56)57)23-24-58-40(53)22-21-39(52)50-27-37(45-41(54)35(43)25-29-9-5-3-6-10-29)38(28-50)46-42(55)36(44)26-30-11-7-4-8-12-30/h3-20,35-38H,2,21-28,43-44H2,1H3,(H,45,54)(H,46,55)/b48-47+/t35-,36-,37+,38+/m0/s1.
What are the key properties of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[(3R,4R)-3,4-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-4-oxobutanoate?
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[(3R,4R)-3,4-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 791.91 g/mol, XLogP of 4.11, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[(3R,4R)-3,4-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 11803412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).