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

C33H47N5O6 — CID 70316422

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

(3S,6S,9S,12S)-9-butan-2-yl-6-[(1-hydroxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 70316422) has the molecular formula C33H47N5O6 and a molecular weight of 609.77 g/mol. Its IUPAC name is (3S,6S,9S,12S)-9-butan-2-yl-6-[(1-hydroxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S)-9-butan-2-yl-6-[(1-hydroxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• PubChem CID: 70316422
• Molecular Formula: C33H47N5O6
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.35
• IUPAC Name: (3S,6S,9S,12S)-9-butan-2-yl-6-[(1-hydroxyindol-3-yl)methyl]-3-(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](Cc2cn(O)c3ccccc23)NC(=O)[C@H](C(C)CC)NC(=O)[C@@H]2CCCCN2C1=O
• InChI: InChI=1S/C33H47N5O6/c1-4-21(3)29-32(42)35-26(19-22-20-38(44)27-16-10-9-14-24(22)27)30(40)34-25(15-8-6-7-13-23(39)5-2)33(43)37-18-12-11-17-28(37)31(41)36-29/h9-10,14,16,20-21,25-26,28-29,44H,4-8,11-13,15,17-19H2,1-3H3,(H,34,40)(H,35,42)(H,36,41)/t21?,25-,26-,28-,29-/m0/s1
• InChIKey: UQMQHHCKFVCTTP-DDLPZQMXSA-N
• XLogP: 3.25
• TPSA: 149.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,6S,9S,12S)-9-butan-2-yl-6-[(1-hydroxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 70316422) is (3S,6S,9S,12S)-9-butan-2-yl-6-[(1-hydroxyindol-3-yl)methyl]-3-(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,12S)-9-butan-2-yl-6-[(1-hydroxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9S,12S)-9-butan-2-yl-6-[(1-hydroxyindol-3-yl)methyl]-3-(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](Cc2cn(O)c3ccccc23)NC(=O)[C@H](C(C)CC)NC(=O)[C@@H]2CCCCN2C1=O.

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

The InChIKey is UQMQHHCKFVCTTP-DDLPZQMXSA-N. The full InChI is InChI=1S/C33H47N5O6/c1-4-21(3)29-32(42)35-26(19-22-20-38(44)27-16-10-9-14-24(22)27)30(40)34-25(15-8-6-7-13-23(39)5-2)33(43)37-18-12-11-17-28(37)31(41)36-29/h9-10,14,16,20-21,25-26,28-29,44H,4-8,11-13,15,17-19H2,1-3H3,(H,34,40)(H,35,42)(H,36,41)/t21?,25-,26-,28-,29-/m0/s1.

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

(3S,6S,9S,12S)-9-butan-2-yl-6-[(1-hydroxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 609.77 g/mol, XLogP of 3.25, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S)-9-butan-2-yl-6-[(1-hydroxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 70316422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).