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

C38H56N6O5 — CID 56668203

IUPAC(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[[1-(pyrrolidin-1-ylmethyl)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](Cc2cn(CN3CCCC3)c3ccccc23)NC1=O
InChIInChI=1S/C38H56N6O5/c1-4-26(3)34-38(49)44-22-12-11-19-33(44)37(48)39-30(17-8-6-7-15-28(45)5-2)35(46)40-31(36(47)41-34)23-27-24-43(25-42-20-13-14-21-42)32-18-10-9-16-29(27)32/h9-10,16,18,24,26,30-31,33-34H,4-8,11-15,17,19-23,25H2,1-3H3,(H,39,48)(H,40,46)(H,41,47)/t26-,30-,31-,33+,34-/m0/s1
InChIKeySTYUEVXPOBLDCO-YNUFRUNLSA-N
MW676.90 g/mol
LogP4.06
Rot. Bonds13

About (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[[1-(pyrrolidin-1-ylmethyl)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-[[1-(pyrrolidin-1-ylmethyl)indol-3-yl]methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 56668203) has the molecular formula C38H56N6O5 and a molecular weight of 676.90 g/mol. Its IUPAC name is (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[[1-(pyrrolidin-1-ylmethyl)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-[[1-(pyrrolidin-1-ylmethyl)indol-3-yl]methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
PubChem CID56668203
Molecular FormulaC38H56N6O5
Molecular Weight676.90 g/mol
Exact Mass676.43
IUPAC Name(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[[1-(pyrrolidin-1-ylmethyl)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](Cc2cn(CN3CCCC3)c3ccccc23)NC1=O
InChIInChI=1S/C38H56N6O5/c1-4-26(3)34-38(49)44-22-12-11-19-33(44)37(48)39-30(17-8-6-7-15-28(45)5-2)35(46)40-31(36(47)41-34)23-27-24-43(25-42-20-13-14-21-42)32-18-10-9-16-29(27)32/h9-10,16,18,24,26,30-31,33-34H,4-8,11-15,17,19-23,25H2,1-3H3,(H,39,48)(H,40,46)(H,41,47)/t26-,30-,31-,33+,34-/m0/s1
InChIKeySTYUEVXPOBLDCO-YNUFRUNLSA-N
XLogP4.06
TPSA132.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.90
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[1-(pyrrolidin-1-ylmethyl)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-[[1-(pyrrolidin-1-ylmethyl)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-[[1-(pyrrolidin-1-ylmethyl)indol-3-yl]methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 56668203) is (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[[1-(pyrrolidin-1-ylmethyl)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-[[1-(pyrrolidin-1-ylmethyl)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-[[1-(pyrrolidin-1-ylmethyl)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](Cc2cn(CN3CCCC3)c3ccccc23)NC1=O.
What is the InChIKey of (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[[1-(pyrrolidin-1-ylmethyl)indol-3-yl]methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The InChIKey is STYUEVXPOBLDCO-YNUFRUNLSA-N. The full InChI is InChI=1S/C38H56N6O5/c1-4-26(3)34-38(49)44-22-12-11-19-33(44)37(48)39-30(17-8-6-7-15-28(45)5-2)35(46)40-31(36(47)41-34)23-27-24-43(25-42-20-13-14-21-42)32-18-10-9-16-29(27)32/h9-10,16,18,24,26,30-31,33-34H,4-8,11-15,17,19-23,25H2,1-3H3,(H,39,48)(H,40,46)(H,41,47)/t26-,30-,31-,33+,34-/m0/s1.
What are the key properties of (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-[[1-(pyrrolidin-1-ylmethyl)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-[[1-(pyrrolidin-1-ylmethyl)indol-3-yl]methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 676.90 g/mol, XLogP of 4.06, 13 rotatable bonds, 3 hydrogen bond donors, and 7 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-[[1-(pyrrolidin-1-ylmethyl)indol-3-yl]methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 56668203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).