3-[3-[[[(2S,3S,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-N-[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]-5-nitrobenzamide

C39H59N5O8 — CID 71125407

IUPAC3-[3-[[[(2S,3S,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-N-[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]-5-nitrobenzamide
SMILESCOc1c(CN[C@H](C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)[C@@H]([C@H](C)O)[C@@H](O)CO)cccc1-c1cc(C(=O)N[C@@H](CN(C)C)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C39H59N5O8/c1-21(2)32(19-43(7)8)42-37(48)26-13-25(14-28(15-26)44(50)51)29-12-10-11-24(36(29)52-9)18-40-35(34(23(4)46)33(47)20-45)38(49)41-31-17-27-16-30(22(31)3)39(27,5)6/h10-15,21-23,27,30-35,40,45-47H,16-20H2,1-9H3,(H,41,49)(H,42,48)/t22-,23-,27+,30-,31-,32-,33-,34-,35-/m0/s1
InChIKeyZZZPLSLZVVJUJT-HNDCHZRASA-N
MW725.93 g/mol
LogP3.58
Rot. Bonds17

About 3-[3-[[[(2S,3S,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-N-[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]-5-nitrobenzamide

3-[3-[[[(2S,3S,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-N-[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]-5-nitrobenzamide (PubChem CID 71125407) has the molecular formula C39H59N5O8 and a molecular weight of 725.93 g/mol. Its IUPAC name is 3-[3-[[[(2S,3S,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-N-[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name3-[3-[[[(2S,3S,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-N-[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]-5-nitrobenzamide
PubChem CID71125407
Molecular FormulaC39H59N5O8
Molecular Weight725.93 g/mol
Exact Mass725.44
IUPAC Name3-[3-[[[(2S,3S,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-N-[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]-5-nitrobenzamide
SMILESCOc1c(CN[C@H](C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)[C@@H]([C@H](C)O)[C@@H](O)CO)cccc1-c1cc(C(=O)N[C@@H](CN(C)C)C(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C39H59N5O8/c1-21(2)32(19-43(7)8)42-37(48)26-13-25(14-28(15-26)44(50)51)29-12-10-11-24(36(29)52-9)18-40-35(34(23(4)46)33(47)20-45)38(49)41-31-17-27-16-30(22(31)3)39(27,5)6/h10-15,21-23,27,30-35,40,45-47H,16-20H2,1-9H3,(H,41,49)(H,42,48)/t22-,23-,27+,30-,31-,32-,33-,34-,35-/m0/s1
InChIKeyZZZPLSLZVVJUJT-HNDCHZRASA-N
XLogP3.58
TPSA186.53 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.93
LogP ≤ 53.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 3-[3-[[[(2S,3S,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-N-[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]-5-nitrobenzamide?
The IUPAC name of 3-[3-[[[(2S,3S,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-N-[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]-5-nitrobenzamide (CID 71125407) is 3-[3-[[[(2S,3S,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-N-[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]-5-nitrobenzamide.
What is the SMILES notation for 3-[3-[[[(2S,3S,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-N-[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]-5-nitrobenzamide?
The canonical SMILES for 3-[3-[[[(2S,3S,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-N-[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]-5-nitrobenzamide is COc1c(CN[C@H](C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)[C@@H]([C@H](C)O)[C@@H](O)CO)cccc1-c1cc(C(=O)N[C@@H](CN(C)C)C(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-[[[(2S,3S,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-N-[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]-5-nitrobenzamide?
The InChIKey is ZZZPLSLZVVJUJT-HNDCHZRASA-N. The full InChI is InChI=1S/C39H59N5O8/c1-21(2)32(19-43(7)8)42-37(48)26-13-25(14-28(15-26)44(50)51)29-12-10-11-24(36(29)52-9)18-40-35(34(23(4)46)33(47)20-45)38(49)41-31-17-27-16-30(22(31)3)39(27,5)6/h10-15,21-23,27,30-35,40,45-47H,16-20H2,1-9H3,(H,41,49)(H,42,48)/t22-,23-,27+,30-,31-,32-,33-,34-,35-/m0/s1.
What are the key properties of 3-[3-[[[(2S,3S,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-N-[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]-5-nitrobenzamide?
3-[3-[[[(2S,3S,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-N-[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]-5-nitrobenzamide has a molecular weight of 725.93 g/mol, XLogP of 3.58, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[(2S,3S,4R)-4,5-dihydroxy-3-[(1S)-1-hydroxyethyl]-1-oxo-1-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pentan-2-yl]amino]methyl]-2-methoxyphenyl]-N-[(2R)-1-(dimethylamino)-3-methylbutan-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 71125407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).