3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide

C28H46N4O7 — CID 15965449

IUPAC3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide
SMILESCC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)c1cc(C(=O)N[C@H](CO)CC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C28H46N4O7/c1-16(2)8-22(15-33)30-27(36)20-11-21(13-23(12-20)32(38)39)28(37)31-24(9-17(3)4)25(34)10-19(7)26(35)29-14-18(5)6/h11-13,16-19,22,24-25,33-34H,8-10,14-15H2,1-7H3,(H,29,35)(H,30,36)(H,31,37)/t19-,22+,24+,25+/m1/s1
InChIKeyMPQDBDGRVKJIPW-FISOAXRRSA-N
MW550.70 g/mol
LogP3.04
Rot. Bonds16

About 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide

3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide (PubChem CID 15965449) has the molecular formula C28H46N4O7 and a molecular weight of 550.70 g/mol. Its IUPAC name is 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide
PubChem CID15965449
Molecular FormulaC28H46N4O7
Molecular Weight550.70 g/mol
Exact Mass550.34
IUPAC Name3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide
SMILESCC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)c1cc(C(=O)N[C@H](CO)CC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C28H46N4O7/c1-16(2)8-22(15-33)30-27(36)20-11-21(13-23(12-20)32(38)39)28(37)31-24(9-17(3)4)25(34)10-19(7)26(35)29-14-18(5)6/h11-13,16-19,22,24-25,33-34H,8-10,14-15H2,1-7H3,(H,29,35)(H,30,36)(H,31,37)/t19-,22+,24+,25+/m1/s1
InChIKeyMPQDBDGRVKJIPW-FISOAXRRSA-N
XLogP3.04
TPSA170.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide with MolForge

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Related Compounds

N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide
CID 102217344
1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide
CID 61246950
methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate
CID 86846720
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide
CID 14440645
3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 14440643
N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 122197720
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101209605
N-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide
CID 157477588
3,5-dichloro-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61245438
N-[2-(2-hydroxyethyl)-4-methylpentyl]-3-methyl-5-nitrobenzamide
CID 111697440

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide (CID 15965449) is 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide is CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)c1cc(C(=O)N[C@H](CO)CC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide?
The InChIKey is MPQDBDGRVKJIPW-FISOAXRRSA-N. The full InChI is InChI=1S/C28H46N4O7/c1-16(2)8-22(15-33)30-27(36)20-11-21(13-23(12-20)32(38)39)28(37)31-24(9-17(3)4)25(34)10-19(7)26(35)29-14-18(5)6/h11-13,16-19,22,24-25,33-34H,8-10,14-15H2,1-7H3,(H,29,35)(H,30,36)(H,31,37)/t19-,22+,24+,25+/m1/s1.
What are the key properties of 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide?
3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide has a molecular weight of 550.70 g/mol, XLogP of 3.04, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide is sourced from PubChem (CID 15965449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).