(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid

C36H39N5O10 — CID 139025810

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid
SMILES[2H]C([2H])([2H])N1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(C(=O)O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)ccc34)cc2)CC1
InChIInChI=1S/C36H39N5O10/c1-39-14-16-41(17-15-39)19-26(42)40(2)23-11-9-22(10-12-23)37-28(20-6-4-3-5-7-20)27-24-13-8-21(18-25(24)38-33(27)46)35(49)51-36-31(45)29(43)30(44)32(50-36)34(47)48/h3-13,18,29-32,36,38,43-46H,14-17,19H2,1-2H3,(H,47,48)/b37-28+/t29-,30-,31+,32-,36-/m0/s1/i1D3
InChIKeyUVCRIJFWWJYQMK-RPHQZXNZSA-N
MW704.75 g/mol
LogP1.30
Rot. Bonds10

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid (PubChem CID 139025810) has the molecular formula C36H39N5O10 and a molecular weight of 704.75 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid
PubChem CID139025810
Molecular FormulaC36H39N5O10
Molecular Weight704.75 g/mol
Exact Mass704.29
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid
SMILES[2H]C([2H])([2H])N1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(C(=O)O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)ccc34)cc2)CC1
InChIInChI=1S/C36H39N5O10/c1-39-14-16-41(17-15-39)19-26(42)40(2)23-11-9-22(10-12-23)37-28(20-6-4-3-5-7-20)27-24-13-8-21(18-25(24)38-33(27)46)35(49)51-36-31(45)29(43)30(44)32(50-36)34(47)48/h3-13,18,29-32,36,38,43-46H,14-17,19H2,1-2H3,(H,47,48)/b37-28+/t29-,30-,31+,32-,36-/m0/s1/i1D3
InChIKeyUVCRIJFWWJYQMK-RPHQZXNZSA-N
XLogP1.30
TPSA208.69 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.75
LogP ≤ 51.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

phosphono 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 137497929
methyl 3-[N-[4-[[2-[4-(2,2-difluoroethyl)piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 167120712
methyl 3-[N-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 136997043
N-[4-[[(2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-pyrrolidin-1-ylacetamide
CID 135622032
N-[4-[[[6-[(3aS,4R,6R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
CID 171641925
N-[4-[[[6-[(4aR,7S,8R,8aS)-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinin-2-yl]-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
CID 171641978
N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide
CID 135585818
methyl 2-hydroxy-3-[C-(4-methoxyphenyl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate
CID 142421021
methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methyl-1-oxidopiperazin-1-ium-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 172866288
methyl 2-hydroxy-3-[C-[4-(2-hydroxyethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-1H-indole-5-carboxylate
CID 142420985
methyl 2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 135914548
methyl 3-[C-[4-(2-aminoethyl)phenyl]-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-hydroxy-1H-indole-5-carboxylate
CID 147765305

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid (CID 139025810) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid is [2H]C([2H])([2H])N1CCN(CC(=O)N(C)c2ccc(/N=C(\c3ccccc3)c3c(O)[nH]c4cc(C(=O)O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)ccc34)cc2)CC1.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid?
The InChIKey is UVCRIJFWWJYQMK-RPHQZXNZSA-N. The full InChI is InChI=1S/C36H39N5O10/c1-39-14-16-41(17-15-39)19-26(42)40(2)23-11-9-22(10-12-23)37-28(20-6-4-3-5-7-20)27-24-13-8-21(18-25(24)38-33(27)46)35(49)51-36-31(45)29(43)30(44)32(50-36)34(47)48/h3-13,18,29-32,36,38,43-46H,14-17,19H2,1-2H3,(H,47,48)/b37-28+/t29-,30-,31+,32-,36-/m0/s1/i1D3.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid has a molecular weight of 704.75 g/mol, XLogP of 1.30, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[N-[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carbonyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 139025810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).