(2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide

C77H94N24O32S2 — CID 159499111

IUPAC(2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide
SMILESCC(C)(C)NC(=O)[C@H](CCCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-])Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-].CC(C)(C)NC(=O)[C@H](CSc1c([N+](=O)[O-])cccc1[N+](=O)[O-])Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-].CC(C)(C)NC(=O)[C@H](CSc1c([N+](=O)[O-])cccc1[N+](=O)[O-])Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-].CNCCCC[C@H](Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-])C(=O)NC(C)(C)C
InChIInChI=1S/C22H27N7O9.2C19H20N6O9S.C17H27N5O5/c1-22(2,3)25-21(30)14(24-20-17(28(35)36)11-7-12-18(20)29(37)38)8-4-5-13-23-19-15(26(31)32)9-6-10-16(19)27(33)34;2*1-19(2,3)21-18(26)11(20-16-12(22(27)28)6-4-7-13(16)23(29)30)10-35-17-14(24(31)32)8-5-9-15(17)25(33)34;1-17(2,3)20-16(23)12(8-5-6-11-18-4)19-15-13(21(24)25)9-7-10-14(15)22(26)27/h6-7,9-12,14,23-24H,4-5,8,13H2,1-3H3,(H,25,30);2*4-9,11,20H,10H2,1-3H3,(H,21,26);7,9-10,12,18-19H,5-6,8,11H2,1-4H3,(H,20,23)/t14-;2*11-;12-/m0000/s1
InChIKeyLZDUOZSYNOVMGZ-MHMXMKDXSA-N
MW1931.87 g/mol
LogP14.50
Rot. Bonds43

About (2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide

(2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide (PubChem CID 159499111) has the molecular formula C77H94N24O32S2 and a molecular weight of 1931.87 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide
PubChem CID159499111
Molecular FormulaC77H94N24O32S2
Molecular Weight1931.87 g/mol
Exact Mass1930.59
IUPAC Name(2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide
SMILESCC(C)(C)NC(=O)[C@H](CCCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-])Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-].CC(C)(C)NC(=O)[C@H](CSc1c([N+](=O)[O-])cccc1[N+](=O)[O-])Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-].CC(C)(C)NC(=O)[C@H](CSc1c([N+](=O)[O-])cccc1[N+](=O)[O-])Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-].CNCCCC[C@H](Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-])C(=O)NC(C)(C)C
InChIInChI=1S/C22H27N7O9.2C19H20N6O9S.C17H27N5O5/c1-22(2,3)25-21(30)14(24-20-17(28(35)36)11-7-12-18(20)29(37)38)8-4-5-13-23-19-15(26(31)32)9-6-10-16(19)27(33)34;2*1-19(2,3)21-18(26)11(20-16-12(22(27)28)6-4-7-13(16)23(29)30)10-35-17-14(24(31)32)8-5-9-15(17)25(33)34;1-17(2,3)20-16(23)12(8-5-6-11-18-4)19-15-13(21(24)25)9-7-10-14(15)22(26)27/h6-7,9-12,14,23-24H,4-5,8,13H2,1-3H3,(H,25,30);2*4-9,11,20H,10H2,1-3H3,(H,21,26);7,9-10,12,18-19H,5-6,8,11H2,1-4H3,(H,20,23)/t14-;2*11-;12-/m0000/s1
InChIKeyLZDUOZSYNOVMGZ-MHMXMKDXSA-N
XLogP14.50
TPSA792.54 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds43
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001931.87
LogP ≤ 514.50
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1040

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'}

Analyze (2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide with MolForge

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Related Compounds

(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-3-methylsulfanylpropanamide
CID 118500606
2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 88957986
(2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid
CID 67542806
methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate
CID 113333872
ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate
CID 59493498
2-(2,6-dinitroanilino)propanoic acid
CID 89114421
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
3-nitro-2-(octylamino)benzoic acid
CID 115932549
N-(2-fluoro-6-nitrophenyl)-4-(methylamino)butanamide
CID 81310912
[(5S)-5-(2-bromo-6-nitroanilino)hexyl]carbamic acid
CID 175520966
1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol
CID 115476311
1-(2-methyl-6-nitroanilino)pentan-3-ol
CID 115702028

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide?
The IUPAC name of (2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide (CID 159499111) is (2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide?
The canonical SMILES for (2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide is CC(C)(C)NC(=O)[C@H](CCCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-])Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-].CC(C)(C)NC(=O)[C@H](CSc1c([N+](=O)[O-])cccc1[N+](=O)[O-])Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-].CC(C)(C)NC(=O)[C@H](CSc1c([N+](=O)[O-])cccc1[N+](=O)[O-])Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-].CNCCCC[C@H](Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-])C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide?
The InChIKey is LZDUOZSYNOVMGZ-MHMXMKDXSA-N. The full InChI is InChI=1S/C22H27N7O9.2C19H20N6O9S.C17H27N5O5/c1-22(2,3)25-21(30)14(24-20-17(28(35)36)11-7-12-18(20)29(37)38)8-4-5-13-23-19-15(26(31)32)9-6-10-16(19)27(33)34;2*1-19(2,3)21-18(26)11(20-16-12(22(27)28)6-4-7-13(16)23(29)30)10-35-17-14(24(31)32)8-5-9-15(17)25(33)34;1-17(2,3)20-16(23)12(8-5-6-11-18-4)19-15-13(21(24)25)9-7-10-14(15)22(26)27/h6-7,9-12,14,23-24H,4-5,8,13H2,1-3H3,(H,25,30);2*4-9,11,20H,10H2,1-3H3,(H,21,26);7,9-10,12,18-19H,5-6,8,11H2,1-4H3,(H,20,23)/t14-;2*11-;12-/m0000/s1.
What are the key properties of (2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide?
(2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide has a molecular weight of 1931.87 g/mol, XLogP of 14.50, 43 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide is sourced from PubChem (CID 159499111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).