(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid

C37H34N4O10 — CID 132577332

IUPAC(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid
SMILESO=C(NC(C/C=C/CC(NCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H34N4O10/c42-35(43)33(39-37(45)51-23-32-30-9-3-1-7-28(30)29-8-2-4-10-31(29)32)11-5-6-12-34(38-21-24-13-17-26(18-14-24)40(46)47)36(44)50-22-25-15-19-27(20-16-25)41(48)49/h1-10,13-20,32-34,38H,11-12,21-23H2,(H,39,45)(H,42,43)/b6-5+
InChIKeyOCALVPHCDMHZOZ-AATRIKPKSA-N
MW694.70 g/mol
LogP6.03
Rot. Bonds16

About (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid

(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid (PubChem CID 132577332) has the molecular formula C37H34N4O10 and a molecular weight of 694.70 g/mol. Its IUPAC name is (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid
PubChem CID132577332
Molecular FormulaC37H34N4O10
Molecular Weight694.70 g/mol
Exact Mass694.23
IUPAC Name(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid
SMILESO=C(NC(C/C=C/CC(NCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H34N4O10/c42-35(43)33(39-37(45)51-23-32-30-9-3-1-7-28(30)29-8-2-4-10-31(29)32)11-5-6-12-34(38-21-24-13-17-26(18-14-24)40(46)47)36(44)50-22-25-15-19-27(20-16-25)41(48)49/h1-10,13-20,32-34,38H,11-12,21-23H2,(H,39,45)(H,42,43)/b6-5+
InChIKeyOCALVPHCDMHZOZ-AATRIKPKSA-N
XLogP6.03
TPSA200.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.70
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
CID 155906158
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate
CID 71513076
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 102217159
(4-nitrophenyl) 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 4181618
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 75218117
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid
CID 171702971
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805

Frequently Asked Questions

What is the IUPAC name of (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid?
The IUPAC name of (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid (CID 132577332) is (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid.
What is the SMILES notation for (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid?
The canonical SMILES for (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid is O=C(NC(C/C=C/CC(NCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid?
The InChIKey is OCALVPHCDMHZOZ-AATRIKPKSA-N. The full InChI is InChI=1S/C37H34N4O10/c42-35(43)33(39-37(45)51-23-32-30-9-3-1-7-28(30)29-8-2-4-10-31(29)32)11-5-6-12-34(38-21-24-13-17-26(18-14-24)40(46)47)36(44)50-22-25-15-19-27(20-16-25)41(48)49/h1-10,13-20,32-34,38H,11-12,21-23H2,(H,39,45)(H,42,43)/b6-5+.
What are the key properties of (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid?
(E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid has a molecular weight of 694.70 g/mol, XLogP of 6.03, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(4-nitrophenyl)methoxy]-7-[(4-nitrophenyl)methylamino]-8-oxooct-4-enoic acid is sourced from PubChem (CID 132577332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).