4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide

C22H23Br2N5O7 — CID 20671397

IUPAC4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide
SMILESCNC(=O)C(CCCCNC(=O)c1ccc(CBr)c([N+](=O)[O-])c1)NC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C22H23Br2N5O7/c1-25-22(32)17(27-21(31)14-7-8-16(24)19(11-14)29(35)36)4-2-3-9-26-20(30)13-5-6-15(12-23)18(10-13)28(33)34/h5-8,10-11,17H,2-4,9,12H2,1H3,(H,25,32)(H,26,30)(H,27,31)
InChIKeyPPHFLGHQPPTEFT-UHFFFAOYSA-N
MW629.26 g/mol
LogP3.61
Rot. Bonds12

About 4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide

4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide (PubChem CID 20671397) has the molecular formula C22H23Br2N5O7 and a molecular weight of 629.26 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide
PubChem CID20671397
Molecular FormulaC22H23Br2N5O7
Molecular Weight629.26 g/mol
Exact Mass627.00
IUPAC Name4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide
SMILESCNC(=O)C(CCCCNC(=O)c1ccc(CBr)c([N+](=O)[O-])c1)NC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C22H23Br2N5O7/c1-25-22(32)17(27-21(31)14-7-8-16(24)19(11-14)29(35)36)4-2-3-9-26-20(30)13-5-6-15(12-23)18(10-13)28(33)34/h5-8,10-11,17H,2-4,9,12H2,1H3,(H,25,32)(H,26,30)(H,27,31)
InChIKeyPPHFLGHQPPTEFT-UHFFFAOYSA-N
XLogP3.61
TPSA173.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.26
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide?
The IUPAC name of 4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide (CID 20671397) is 4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide?
The canonical SMILES for 4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide is CNC(=O)C(CCCCNC(=O)c1ccc(CBr)c([N+](=O)[O-])c1)NC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide?
The InChIKey is PPHFLGHQPPTEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2N5O7/c1-25-22(32)17(27-21(31)14-7-8-16(24)19(11-14)29(35)36)4-2-3-9-26-20(30)13-5-6-15(12-23)18(10-13)28(33)34/h5-8,10-11,17H,2-4,9,12H2,1H3,(H,25,32)(H,26,30)(H,27,31).
What are the key properties of 4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide?
4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide has a molecular weight of 629.26 g/mol, XLogP of 3.61, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[5-[(4-bromo-3-nitrobenzoyl)amino]-6-(methylamino)-6-oxohexyl]-3-nitrobenzamide is sourced from PubChem (CID 20671397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).