(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

C68H94N10O14 — CID 158844826

IUPAC(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
SMILESCCC(=O)C(=O)CCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)C([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O.CCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)=O)NC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/2C34H47N5O7/c1-5-21(2)30-34(45)38-18-12-11-16-28(38)33(44)35-25(14-7-6-8-17-29(41)22(3)40)31(42)36-26(32(43)37-30)19-23-20-39(46-4)27-15-10-9-13-24(23)27;1-5-21(3)30-34(45)38-18-12-11-16-27(38)33(44)35-24(14-8-10-17-29(41)28(40)6-2)31(42)36-25(32(43)37-30)19-22-20-39(46-4)26-15-9-7-13-23(22)26/h9-10,13,15,20-21,25-26,28,30H,5-8,11-12,14,16-19H2,1-4H3,(H,35,44)(H,36,42)(H,37,43);7,9,13,15,20-21,24-25,27,30H,5-6,8,10-12,14,16-19H2,1-4H3,(H,35,44)(H,36,42)(H,37,43)/t21?,25-,26-,28+,30-;21-,24-,25-,27+,30?/m00/s1
InChIKeyIYRPSBGCXCQBRV-VBMMYJCVSA-N
MW1275.56 g/mol
LogP4.49
Rot. Bonds24

About (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

(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 (PubChem CID 158844826) has the molecular formula C68H94N10O14 and a molecular weight of 1275.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158844826
Molecular FormulaC68H94N10O14
Molecular Weight1275.56 g/mol
Exact Mass1274.70
IUPAC Name(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
SMILESCCC(=O)C(=O)CCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)C([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O.CCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)=O)NC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/2C34H47N5O7/c1-5-21(2)30-34(45)38-18-12-11-16-28(38)33(44)35-25(14-7-6-8-17-29(41)22(3)40)31(42)36-26(32(43)37-30)19-23-20-39(46-4)27-15-10-9-13-24(23)27;1-5-21(3)30-34(45)38-18-12-11-16-27(38)33(44)35-24(14-8-10-17-29(41)28(40)6-2)31(42)36-25(32(43)37-30)19-22-20-39(46-4)26-15-9-7-13-23(22)26/h9-10,13,15,20-21,25-26,28,30H,5-8,11-12,14,16-19H2,1-4H3,(H,35,44)(H,36,42)(H,37,43);7,9,13,15,20-21,24-25,27,30H,5-6,8,10-12,14,16-19H2,1-4H3,(H,35,44)(H,36,42)(H,37,43)/t21?,25-,26-,28+,30-;21-,24-,25-,27+,30?/m00/s1
InChIKeyIYRPSBGCXCQBRV-VBMMYJCVSA-N
XLogP4.49
TPSA311.82 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.56
LogP ≤ 54.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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
(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,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
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-(hydroxymethyl)indol-3-yl]methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 59061125
(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-9-[(6S)-6-hydroxyoctyl]-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9S,12R)-3-butan-2-yl-9-(7-hydroxyoctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9S,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(3S,6S,9S,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 158361099
(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
(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
(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-diphenoxyphosphorylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 59061091

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)C(=O)CCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)C([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O.CCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)=O)NC(=O)[C@H]2CCCCN2C1=O.
What is the InChIKey of (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?
The InChIKey is IYRPSBGCXCQBRV-VBMMYJCVSA-N. The full InChI is InChI=1S/2C34H47N5O7/c1-5-21(2)30-34(45)38-18-12-11-16-28(38)33(44)35-25(14-7-6-8-17-29(41)22(3)40)31(42)36-26(32(43)37-30)19-23-20-39(46-4)27-15-10-9-13-24(23)27;1-5-21(3)30-34(45)38-18-12-11-16-27(38)33(44)35-24(14-8-10-17-29(41)28(40)6-2)31(42)36-25(32(43)37-30)19-22-20-39(46-4)26-15-9-7-13-23(22)26/h9-10,13,15,20-21,25-26,28,30H,5-8,11-12,14,16-19H2,1-4H3,(H,35,44)(H,36,42)(H,37,43);7,9,13,15,20-21,24-25,27,30H,5-6,8,10-12,14,16-19H2,1-4H3,(H,35,44)(H,36,42)(H,37,43)/t21?,25-,26-,28+,30-;21-,24-,25-,27+,30?/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 1275.56 g/mol, XLogP of 4.49, 24 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158844826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).