formic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C37H46N8O5S — CID 171331080

IUPACformic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc2n(n1)CCN(C(=O)CSc1cn(C)c3ccccc13)CCCC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]2CC(C)C.O=CO
InChIInChI=1S/C36H44N8O3S.CH2O2/c1-23(2)18-29-35-38-24(3)41-44(35)17-16-43(34(46)22-48-32-21-42(4)31-13-8-6-11-27(31)32)15-9-14-33(45)39-30(36(47)40-29)19-25-20-37-28-12-7-5-10-26(25)28;2-1-3/h5-8,10-13,20-21,23,29-30,37H,9,14-19,22H2,1-4H3,(H,39,45)(H,40,47);1H,(H,2,3)/t29-,30+;/m0./s1
InChIKeyRZQGILAOEMFDAH-XCCPJCIBSA-N
MW714.89 g/mol
LogP4.61
Rot. Bonds7

About formic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

formic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 171331080) has the molecular formula C37H46N8O5S and a molecular weight of 714.89 g/mol. Its IUPAC name is formic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

Compound Nameformic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
PubChem CID171331080
Molecular FormulaC37H46N8O5S
Molecular Weight714.89 g/mol
Exact Mass714.33
IUPAC Nameformic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc2n(n1)CCN(C(=O)CSc1cn(C)c3ccccc13)CCCC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]2CC(C)C.O=CO
InChIInChI=1S/C36H44N8O3S.CH2O2/c1-23(2)18-29-35-38-24(3)41-44(35)17-16-43(34(46)22-48-32-21-42(4)31-13-8-6-11-27(31)32)15-9-14-33(45)39-30(36(47)40-29)19-25-20-37-28-12-7-5-10-26(25)28;2-1-3/h5-8,10-13,20-21,23,29-30,37H,9,14-19,22H2,1-4H3,(H,39,45)(H,40,47);1H,(H,2,3)/t29-,30+;/m0./s1
InChIKeyRZQGILAOEMFDAH-XCCPJCIBSA-N
XLogP4.61
TPSA167.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.89
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze formic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione with MolForge

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Related Compounds

(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methylbutanoyl)-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166618791
(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166620285
(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617516
(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methyl-2-phenylimidazole-4-carbonyl)-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166620197
(10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 165426997
(10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617838
(10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166612487
cis-(2S,5R)-11-(2-indazol-1-ylacetyl)-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135088778
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(2-methylpropanoyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166616942
(10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166622216
(10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid
CID 171331060
(10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617570

Frequently Asked Questions

What is the IUPAC name of formic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The IUPAC name of formic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 171331080) is formic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.
What is the SMILES notation for formic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The canonical SMILES for formic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is Cc1nc2n(n1)CCN(C(=O)CSc1cn(C)c3ccccc13)CCCC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]2CC(C)C.O=CO.
What is the InChIKey of formic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The InChIKey is RZQGILAOEMFDAH-XCCPJCIBSA-N. The full InChI is InChI=1S/C36H44N8O3S.CH2O2/c1-23(2)18-29-35-38-24(3)41-44(35)17-16-43(34(46)22-48-32-21-42(4)31-13-8-6-11-27(31)32)15-9-14-33(45)39-30(36(47)40-29)19-25-20-37-28-12-7-5-10-26(25)28;2-1-3/h5-8,10-13,20-21,23,29-30,37H,9,14-19,22H2,1-4H3,(H,39,45)(H,40,47);1H,(H,2,3)/t29-,30+;/m0./s1.
What are the key properties of formic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
formic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 714.89 g/mol, XLogP of 4.61, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 171331080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).