(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

C35H51N5O4S2 — CID 56668279

IUPAC(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
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=S)[C@H](Cc2cn(OC)c3ccccc23)NC1=S
InChIInChI=1S/C35H51N5O4S2/c1-5-23(3)32-31(42)22-39-19-13-12-18-30(39)33(43)36-27(16-9-7-8-14-25(41)6-2)34(45)37-28(35(46)38-32)20-24-21-40(44-4)29-17-11-10-15-26(24)29/h10-11,15,17,21,23,27-28,30,32H,5-9,12-14,16,18-20,22H2,1-4H3,(H,36,43)(H,37,45)(H,38,46)/t23-,27-,28-,30+,32-/m0/s1
InChIKeyRTKPITSFVVVAGQ-YZQQIFRVSA-N
MW669.96 g/mol
LogP4.71
Rot. Bonds12

About (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

(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 (PubChem CID 56668279) has the molecular formula C35H51N5O4S2 and a molecular weight of 669.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56668279
Molecular FormulaC35H51N5O4S2
Molecular Weight669.96 g/mol
Exact Mass669.34
IUPAC Name(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
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=S)[C@H](Cc2cn(OC)c3ccccc23)NC1=S
InChIInChI=1S/C35H51N5O4S2/c1-5-23(3)32-31(42)22-39-19-13-12-18-30(39)33(43)36-27(16-9-7-8-14-25(41)6-2)34(45)37-28(35(46)38-32)20-24-21-40(44-4)29-17-11-10-15-26(24)29/h10-11,15,17,21,23,27-28,30,32H,5-9,12-14,16,18-20,22H2,1-4H3,(H,36,43)(H,37,45)(H,38,46)/t23-,27-,28-,30+,32-/m0/s1
InChIKeyRTKPITSFVVVAGQ-YZQQIFRVSA-N
XLogP4.71
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.96
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
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
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
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
(3S,6S,9S,12S)-9-butan-2-yl-6-[(1-hydroxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 70316422
(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
(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-butan-2-yl-6-[[1-(hydroxymethyl)indol-3-yl]methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 59061125

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-oxooctyl)-6,9-bis(sulfanylidene)-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,12-dione?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=S)[C@H](Cc2cn(OC)c3ccccc23)NC1=S.
What is the InChIKey of (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?
The InChIKey is RTKPITSFVVVAGQ-YZQQIFRVSA-N. The full InChI is InChI=1S/C35H51N5O4S2/c1-5-23(3)32-31(42)22-39-19-13-12-18-30(39)33(43)36-27(16-9-7-8-14-25(41)6-2)34(45)37-28(35(46)38-32)20-24-21-40(44-4)29-17-11-10-15-26(24)29/h10-11,15,17,21,23,27-28,30,32H,5-9,12-14,16,18-20,22H2,1-4H3,(H,36,43)(H,37,45)(H,38,46)/t23-,27-,28-,30+,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-oxooctyl)-6,9-bis(sulfanylidene)-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,12-dione?
(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 has a molecular weight of 669.96 g/mol, XLogP of 4.71, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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-oxooctyl)-6,9-bis(sulfanylidene)-1,5,8,11-tetrazabicyclo[11.4.0]heptadecane-3,12-dione is sourced from PubChem (CID 56668279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).