(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C39H51N5O5 — CID 15484559

IUPAC(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c(-c3ccccc3)[nH]c3ccccc23)NC1=O
InChIInChI=1S/C39H51N5O5/c1-4-25(3)34-39(49)44-23-15-14-22-33(44)38(48)41-31(21-11-7-10-18-27(45)5-2)36(46)42-32(37(47)43-34)24-29-28-19-12-13-20-30(28)40-35(29)26-16-8-6-9-17-26/h6,8-9,12-13,16-17,19-20,25,31-34,40H,4-5,7,10-11,14-15,18,21-24H2,1-3H3,(H,41,48)(H,42,46)(H,43,47)/t25-,31-,32-,33+,34-/m0/s1
InChIKeyKDHIRMDJSXORPI-NHNPLKQTSA-N
MW669.87 g/mol
LogP5.20
Rot. Bonds12

About (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 15484559) has the molecular formula C39H51N5O5 and a molecular weight of 669.87 g/mol. Its IUPAC name is (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-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-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
PubChem CID15484559
Molecular FormulaC39H51N5O5
Molecular Weight669.87 g/mol
Exact Mass669.39
IUPAC Name(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c(-c3ccccc3)[nH]c3ccccc23)NC1=O
InChIInChI=1S/C39H51N5O5/c1-4-25(3)34-39(49)44-23-15-14-22-33(44)38(48)41-31(21-11-7-10-18-27(45)5-2)36(46)42-32(37(47)43-34)24-29-28-19-12-13-20-30(28)40-35(29)26-16-8-6-9-17-26/h6,8-9,12-13,16-17,19-20,25,31-34,40H,4-5,7,10-11,14-15,18,21-24H2,1-3H3,(H,41,48)(H,42,46)(H,43,47)/t25-,31-,32-,33+,34-/m0/s1
InChIKeyKDHIRMDJSXORPI-NHNPLKQTSA-N
XLogP5.20
TPSA140.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.87
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-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-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 15484559) is (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-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-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-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-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c(-c3ccccc3)[nH]c3ccccc23)NC1=O.
What is the InChIKey of (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The InChIKey is KDHIRMDJSXORPI-NHNPLKQTSA-N. The full InChI is InChI=1S/C39H51N5O5/c1-4-25(3)34-39(49)44-23-15-14-22-33(44)38(48)41-31(21-11-7-10-18-27(45)5-2)36(46)42-32(37(47)43-34)24-29-28-19-12-13-20-30(28)40-35(29)26-16-8-6-9-17-26/h6,8-9,12-13,16-17,19-20,25,31-34,40H,4-5,7,10-11,14-15,18,21-24H2,1-3H3,(H,41,48)(H,42,46)(H,43,47)/t25-,31-,32-,33+,34-/m0/s1.
What are the key properties of (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 669.87 g/mol, XLogP of 5.20, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[(2-phenyl-1H-indol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 15484559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).