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

C33H47N5O6S — CID 56661386

IUPACS-[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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCSC(C)=O)NC(=O)[C@H]2CCCCN2CC1=O
InChIInChI=1S/C33H47N5O6S/c1-5-21(2)30-29(40)20-37-16-10-8-15-28(37)33(43)34-25(13-9-11-17-45-22(3)39)31(41)35-26(32(42)36-30)18-23-19-38(44-4)27-14-7-6-12-24(23)27/h6-7,12,14,19,21,25-26,28,30H,5,8-11,13,15-18,20H2,1-4H3,(H,34,43)(H,35,41)(H,36,42)/t21-,25-,26-,28+,30-/m0/s1
InChIKeyAJQAQAFHPUKXLE-VHKXXLIKSA-N
MW641.84 g/mol
LogP2.63
Rot. Bonds10

About 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

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 (PubChem CID 56661386) has the molecular formula C33H47N5O6S and a molecular weight of 641.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[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
PubChem CID56661386
Molecular FormulaC33H47N5O6S
Molecular Weight641.84 g/mol
Exact Mass641.32
IUPAC NameS-[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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCSC(C)=O)NC(=O)[C@H]2CCCCN2CC1=O
InChIInChI=1S/C33H47N5O6S/c1-5-21(2)30-29(40)20-37-16-10-8-15-28(37)33(43)34-25(13-9-11-17-45-22(3)39)31(41)35-26(32(42)36-30)18-23-19-38(44-4)27-14-7-6-12-24(23)27/h6-7,12,14,19,21,25-26,28,30H,5,8-11,13,15-18,20H2,1-4H3,(H,34,43)(H,35,41)(H,36,42)/t21-,25-,26-,28+,30-/m0/s1
InChIKeyAJQAQAFHPUKXLE-VHKXXLIKSA-N
XLogP2.63
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.84
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
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,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
(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,9R,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(5-methylsulfanylpentyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 157257362
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,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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCSC(C)=O)NC(=O)[C@H]2CCCCN2CC1=O.
What is the InChIKey of 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?
The InChIKey is AJQAQAFHPUKXLE-VHKXXLIKSA-N. The full InChI is InChI=1S/C33H47N5O6S/c1-5-21(2)30-29(40)20-37-16-10-8-15-28(37)33(43)34-25(13-9-11-17-45-22(3)39)31(41)35-26(32(42)36-30)18-23-19-38(44-4)27-14-7-6-12-24(23)27/h6-7,12,14,19,21,25-26,28,30H,5,8-11,13,15-18,20H2,1-4H3,(H,34,43)(H,35,41)(H,36,42)/t21-,25-,26-,28+,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 641.84 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56661386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).