(4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-10-[6-(oxiran-2-yl)-6-oxohexyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone

C35H49N5O7 — CID 56671749

IUPAC(4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-10-[6-(oxiran-2-yl)-6-oxohexyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCCN2CC1=O
InChIInChI=1S/C35H49N5O7/c1-4-22(2)32-30(42)20-39-17-11-10-15-28(39)35(45)36-25(13-6-5-7-16-29(41)31-21-47-31)33(43)37-26(34(44)38-32)18-23-19-40(46-3)27-14-9-8-12-24(23)27/h8-9,12,14,19,22,25-26,28,31-32H,4-7,10-11,13,15-18,20-21H2,1-3H3,(H,36,45)(H,37,43)(H,38,44)/t22-,25-,26-,28+,31?,32-/m0/s1
InChIKeyFBOIQKKEKYJGGI-UJYFFLPMSA-N
MW651.81 g/mol
LogP2.10
Rot. Bonds12

About (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-10-[6-(oxiran-2-yl)-6-oxohexyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone

(4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-10-[6-(oxiran-2-yl)-6-oxohexyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone (PubChem CID 56671749) has the molecular formula C35H49N5O7 and a molecular weight of 651.81 g/mol. Its IUPAC name is (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-10-[6-(oxiran-2-yl)-6-oxohexyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone.

Molecular Properties

Compound Name(4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-10-[6-(oxiran-2-yl)-6-oxohexyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone
PubChem CID56671749
Molecular FormulaC35H49N5O7
Molecular Weight651.81 g/mol
Exact Mass651.36
IUPAC Name(4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-10-[6-(oxiran-2-yl)-6-oxohexyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCCN2CC1=O
InChIInChI=1S/C35H49N5O7/c1-4-22(2)32-30(42)20-39-17-11-10-15-28(39)35(45)36-25(13-6-5-7-16-29(41)31-21-47-31)33(43)37-26(34(44)38-32)18-23-19-40(46-3)27-14-9-8-12-24(23)27/h8-9,12,14,19,22,25-26,28,31-32H,4-7,10-11,13,15-18,20-21H2,1-3H3,(H,36,45)(H,37,43)(H,38,44)/t22-,25-,26-,28+,31?,32-/m0/s1
InChIKeyFBOIQKKEKYJGGI-UJYFFLPMSA-N
XLogP2.10
TPSA151.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.81
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-10-[6-(oxiran-2-yl)-6-oxohexyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone with MolForge

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Related Compounds

(4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-10-(7-hydroxy-6-oxooctyl)-7-[(1-methoxyindol-3-yl)methyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone
CID 56657896
S-[4-[(4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-3,6,9,12-tetraoxo-1,5,8,11-tetrazabicyclo[11.4.0]heptadecan-10-yl]butyl] ethanethioate
CID 56661386
(4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-10-(6-oxooctyl)-6,9-bis(sulfanylidene)-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,12-dione
CID 56668279
(3S,6R,9R,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 164619879
methyl 6-[(3S,6S,9S)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate
CID 59061149
(3S,6S,9S,12R)-3-butan-2-yl-9-(6,7-dioxooctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(5,6-dioxooctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 158844826
(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(Z)-6-trimethylsilyloxyoct-6-enyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 59061060
S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate
CID 101068917
4-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butanal
CID 101068980
(3S,6S,9R,12R)-3-butan-2-yl-9-(5-hydroxypentyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 157192230
(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-[(1-methoxyindol-3-yl)methyl]-6-(6-oxooctyl)-5,8-bis(sulfanylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,11-dione
CID 102015419
3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1-propyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 70273063

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-10-[6-(oxiran-2-yl)-6-oxohexyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone?
The IUPAC name of (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-10-[6-(oxiran-2-yl)-6-oxohexyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone (CID 56671749) is (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-10-[6-(oxiran-2-yl)-6-oxohexyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone.
What is the SMILES notation for (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-10-[6-(oxiran-2-yl)-6-oxohexyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone?
The canonical SMILES for (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-10-[6-(oxiran-2-yl)-6-oxohexyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCCN2CC1=O.
What is the InChIKey of (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-10-[6-(oxiran-2-yl)-6-oxohexyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone?
The InChIKey is FBOIQKKEKYJGGI-UJYFFLPMSA-N. The full InChI is InChI=1S/C35H49N5O7/c1-4-22(2)32-30(42)20-39-17-11-10-15-28(39)35(45)36-25(13-6-5-7-16-29(41)31-21-47-31)33(43)37-26(34(44)38-32)18-23-19-40(46-3)27-14-9-8-12-24(23)27/h8-9,12,14,19,22,25-26,28,31-32H,4-7,10-11,13,15-18,20-21H2,1-3H3,(H,36,45)(H,37,43)(H,38,44)/t22-,25-,26-,28+,31?,32-/m0/s1.
What are the key properties of (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-10-[6-(oxiran-2-yl)-6-oxohexyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone?
(4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-10-[6-(oxiran-2-yl)-6-oxohexyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone has a molecular weight of 651.81 g/mol, XLogP of 2.10, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,10S,13R)-4-[(2S)-butan-2-yl]-7-[(1-methoxyindol-3-yl)methyl]-10-[6-(oxiran-2-yl)-6-oxohexyl]-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,6,9,12-tetrone is sourced from PubChem (CID 56671749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).