(3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-nitro-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C40H61N5O8 — CID 91276100

IUPAC(3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-nitro-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC=C(C=C(C=CC(=O)N[C@@H](CC(C)C)CN(C)C)c1cccc(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c1OC)[N+](=O)[O-]
InChIInChI=1S/C40H61N5O8/c1-23(2)16-30(21-43(8)9)41-35(48)15-14-27(17-24(3)45(50)51)31-13-11-12-28(38(31)52-10)20-44-37(36(26(5)47)34(22-46)53-44)39(49)42-33-19-29-18-32(25(33)4)40(29,6)7/h11-15,17,23,25-26,29-30,32-34,36-37,46-47H,3,16,18-22H2,1-2,4-10H3,(H,41,48)(H,42,49)/t25-,26-,29+,30-,32-,33-,34-,36+,37-/m0/s1
InChIKeyGQDRIDHERZFJEL-GLFBUUHNSA-N
MW739.95 g/mol
LogP4.18
Rot. Bonds17

About (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-nitro-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-nitro-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 91276100) has the molecular formula C40H61N5O8 and a molecular weight of 739.95 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-nitro-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-nitro-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID91276100
Molecular FormulaC40H61N5O8
Molecular Weight739.95 g/mol
Exact Mass739.45
IUPAC Name(3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-nitro-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC=C(C=C(C=CC(=O)N[C@@H](CC(C)C)CN(C)C)c1cccc(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c1OC)[N+](=O)[O-]
InChIInChI=1S/C40H61N5O8/c1-23(2)16-30(21-43(8)9)41-35(48)15-14-27(17-24(3)45(50)51)31-13-11-12-28(38(31)52-10)20-44-37(36(26(5)47)34(22-46)53-44)39(49)42-33-19-29-18-32(25(33)4)40(29,6)7/h11-15,17,23,25-26,29-30,32-34,36-37,46-47H,3,16,18-22H2,1-2,4-10H3,(H,41,48)(H,42,49)/t25-,26-,29+,30-,32-,33-,34-,36+,37-/m0/s1
InChIKeyGQDRIDHERZFJEL-GLFBUUHNSA-N
XLogP4.18
TPSA166.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.95
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-nitro-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-nitro-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-nitro-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 91276100) is (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-nitro-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-nitro-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-nitro-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C=C(C=C(C=CC(=O)N[C@@H](CC(C)C)CN(C)C)c1cccc(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c1OC)[N+](=O)[O-].
What is the InChIKey of (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-nitro-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is GQDRIDHERZFJEL-GLFBUUHNSA-N. The full InChI is InChI=1S/C40H61N5O8/c1-23(2)16-30(21-43(8)9)41-35(48)15-14-27(17-24(3)45(50)51)31-13-11-12-28(38(31)52-10)20-44-37(36(26(5)47)34(22-46)53-44)39(49)42-33-19-29-18-32(25(33)4)40(29,6)7/h11-15,17,23,25-26,29-30,32-34,36-37,46-47H,3,16,18-22H2,1-2,4-10H3,(H,41,48)(H,42,49)/t25-,26-,29+,30-,32-,33-,34-,36+,37-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-nitro-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-nitro-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 739.95 g/mol, XLogP of 4.18, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-[7-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-nitro-7-oxohepta-1,3,5-trien-4-yl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 91276100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).