2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid

C50H68N8O24 — CID 158574891

IUPAC2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
SMILESO=COCN(COC=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(COC=O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O.O=COCN(COC=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(COC=O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O
InChIInChI=1S/2C25H34N4O12/c2*30-16-39-13-27(23-4-2-1-3-22(23)26(11-24(33)34)12-25(35)36)10-21(28(14-40-17-31)15-41-18-32)9-19-5-7-20(8-6-19)29(37)38/h2*5-8,16-18,21-23H,1-4,9-15H2,(H,33,34)(H,35,36)/t21-,22+,23+;21-,22-,23-/m01/s1
InChIKeyHSNQDDHMGSNLRN-QESDCBEISA-N
MW1165.13 g/mol
LogP0.57
Rot. Bonds42

About 2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid

2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid (PubChem CID 158574891) has the molecular formula C50H68N8O24 and a molecular weight of 1165.13 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
PubChem CID158574891
Molecular FormulaC50H68N8O24
Molecular Weight1165.13 g/mol
Exact Mass1164.43
IUPAC Name2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
SMILESO=COCN(COC=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(COC=O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O.O=COCN(COC=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(COC=O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O
InChIInChI=1S/2C25H34N4O12/c2*30-16-39-13-27(23-4-2-1-3-22(23)26(11-24(33)34)12-25(35)36)10-21(28(14-40-17-31)15-41-18-32)9-19-5-7-20(8-6-19)29(37)38/h2*5-8,16-18,21-23H,1-4,9-15H2,(H,33,34)(H,35,36)/t21-,22+,23+;21-,22-,23-/m01/s1
InChIKeyHSNQDDHMGSNLRN-QESDCBEISA-N
XLogP0.57
TPSA412.72 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds42
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.13
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid (CID 158574891) is 2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid is O=COCN(COC=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CN(COC=O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O.O=COCN(COC=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(COC=O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is HSNQDDHMGSNLRN-QESDCBEISA-N. The full InChI is InChI=1S/2C25H34N4O12/c2*30-16-39-13-27(23-4-2-1-3-22(23)26(11-24(33)34)12-25(35)36)10-21(28(14-40-17-31)15-41-18-32)9-19-5-7-20(8-6-19)29(37)38/h2*5-8,16-18,21-23H,1-4,9-15H2,(H,33,34)(H,35,36)/t21-,22+,23+;21-,22-,23-/m01/s1.
What are the key properties of 2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid?
2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 1165.13 g/mol, XLogP of 0.57, 42 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 158574891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).