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

C42H54N6O5 — CID 56664792

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

(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[[2-(1-methylindol-5-yl)-1H-indol-3-yl]methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 56664792) has the molecular formula C42H54N6O5 and a molecular weight of 722.93 g/mol. Its IUPAC name is (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[[2-(1-methylindol-5-yl)-1H-indol-3-yl]methyl]-9-(6-oxooctyl)-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]-6-[[2-(1-methylindol-5-yl)-1H-indol-3-yl]methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• PubChem CID: 56664792
• Molecular Formula: C42H54N6O5
• Molecular Weight: 722.93 g/mol
• Exact Mass: 722.42
• IUPAC Name: (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[[2-(1-methylindol-5-yl)-1H-indol-3-yl]methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• SMILES: CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c(-c3ccc4c(ccn4C)c3)[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C42H54N6O5/c1-5-26(3)37-42(53)48-22-13-12-18-36(48)41(52)44-33(17-9-7-8-14-29(49)6-2)39(50)45-34(40(51)46-37)25-31-30-15-10-11-16-32(30)43-38(31)28-19-20-35-27(24-28)21-23-47(35)4/h10-11,15-16,19-21,23-24,26,33-34,36-37,43H,5-9,12-14,17-18,22,25H2,1-4H3,(H,44,52)(H,45,50)(H,46,51)/t26-,33-,34-,36+,37-/m0/s1
• InChIKey: QYPHTJRLIJBSGN-OFJRSPDPSA-N
• XLogP: 5.69
• TPSA: 145.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.93
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[[2-(1-methylindol-5-yl)-1H-indol-3-yl]methyl]-9-(6-oxooctyl)-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]-6-[[2-(1-methylindol-5-yl)-1H-indol-3-yl]methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 56664792) is (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[[2-(1-methylindol-5-yl)-1H-indol-3-yl]methyl]-9-(6-oxooctyl)-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]-6-[[2-(1-methylindol-5-yl)-1H-indol-3-yl]methyl]-9-(6-oxooctyl)-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]-6-[[2-(1-methylindol-5-yl)-1H-indol-3-yl]methyl]-9-(6-oxooctyl)-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(-c3ccc4c(ccn4C)c3)[nH]c3ccccc23)NC1=O.

What is the InChIKey of (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[[2-(1-methylindol-5-yl)-1H-indol-3-yl]methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The InChIKey is QYPHTJRLIJBSGN-OFJRSPDPSA-N. The full InChI is InChI=1S/C42H54N6O5/c1-5-26(3)37-42(53)48-22-13-12-18-36(48)41(52)44-33(17-9-7-8-14-29(49)6-2)39(50)45-34(40(51)46-37)25-31-30-15-10-11-16-32(30)43-38(31)28-19-20-35-27(24-28)21-23-47(35)4/h10-11,15-16,19-21,23-24,26,33-34,36-37,43H,5-9,12-14,17-18,22,25H2,1-4H3,(H,44,52)(H,45,50)(H,46,51)/t26-,33-,34-,36+,37-/m0/s1.

What are the key properties of (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[[2-(1-methylindol-5-yl)-1H-indol-3-yl]methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[[2-(1-methylindol-5-yl)-1H-indol-3-yl]methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 722.93 g/mol, XLogP of 5.69, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[[2-(1-methylindol-5-yl)-1H-indol-3-yl]methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 56664792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).