1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide

C30H37N5O8 — CID 132507547

IUPAC1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide
SMILESCCCCNC(=O)C(CO)NC(=O)c1cc(C#Cc2ccc([N+](=O)[O-])cc2)cc(C(=O)NC(CO)C(=O)NCCCC)c1
InChIInChI=1S/C30H37N5O8/c1-3-5-13-31-29(40)25(18-36)33-27(38)22-15-21(8-7-20-9-11-24(12-10-20)35(42)43)16-23(17-22)28(39)34-26(19-37)30(41)32-14-6-4-2/h9-12,15-17,25-26,36-37H,3-6,13-14,18-19H2,1-2H3,(H,31,40)(H,32,41)(H,33,38)(H,34,39)
InChIKeySJRPLHYCUFGNPN-UHFFFAOYSA-N
MW595.65 g/mol
LogP1.01
Rot. Bonds15

About 1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide (PubChem CID 132507547) has the molecular formula C30H37N5O8 and a molecular weight of 595.65 g/mol. Its IUPAC name is 1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide
PubChem CID132507547
Molecular FormulaC30H37N5O8
Molecular Weight595.65 g/mol
Exact Mass595.26
IUPAC Name1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide
SMILESCCCCNC(=O)C(CO)NC(=O)c1cc(C#Cc2ccc([N+](=O)[O-])cc2)cc(C(=O)NC(CO)C(=O)NCCCC)c1
InChIInChI=1S/C30H37N5O8/c1-3-5-13-31-29(40)25(18-36)33-27(38)22-15-21(8-7-20-9-11-24(12-10-20)35(42)43)16-23(17-22)28(39)34-26(19-37)30(41)32-14-6-4-2/h9-12,15-17,25-26,36-37H,3-6,13-14,18-19H2,1-2H3,(H,31,40)(H,32,41)(H,33,38)(H,34,39)
InChIKeySJRPLHYCUFGNPN-UHFFFAOYSA-N
XLogP1.01
TPSA200.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.65
LogP ≤ 51.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 122197720
N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide
CID 102217344
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 14440643
N-butyl-3-hydroxy-5-nitrobenzamide
CID 125116137
1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea
CID 20768387
N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide
CID 14440645
(2R)-2-acetamido-3-hydroxy-N-[(4-nitrophenyl)methyl]propanamide
CID 11822044
ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate
CID 86174206
N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide
CID 101047254
octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
CID 87109942

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide (CID 132507547) is 1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide is CCCCNC(=O)C(CO)NC(=O)c1cc(C#Cc2ccc([N+](=O)[O-])cc2)cc(C(=O)NC(CO)C(=O)NCCCC)c1.
What is the InChIKey of 1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide?
The InChIKey is SJRPLHYCUFGNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O8/c1-3-5-13-31-29(40)25(18-36)33-27(38)22-15-21(8-7-20-9-11-24(12-10-20)35(42)43)16-23(17-22)28(39)34-26(19-37)30(41)32-14-6-4-2/h9-12,15-17,25-26,36-37H,3-6,13-14,18-19H2,1-2H3,(H,31,40)(H,32,41)(H,33,38)(H,34,39).
What are the key properties of 1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide has a molecular weight of 595.65 g/mol, XLogP of 1.01, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[1-(butylamino)-3-hydroxy-1-oxopropan-2-yl]-5-[2-(4-nitrophenyl)ethynyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 132507547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).