trans-(6S,9S)-4-(cyclohexylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

C30H52N4O5 — CID 71455164

IUPACtrans-(6S,9S)-4-(cyclohexylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CCN(CC(C)C)C(=O)CN(CC2CCCCC2)C1=O
InChIInChI=1S/C30H52N4O5/c1-6-25(35)15-11-8-12-16-26-30(39)34(20-24-13-9-7-10-14-24)21-28(37)33(19-22(2)3)18-17-27(36)32(5)23(4)29(38)31-26/h22-24,26H,6-21H2,1-5H3,(H,31,38)/t23-,26-/m0/s1
InChIKeyDMMSSGJOGJDYSF-OZXSUGGESA-N
MW548.77 g/mol
LogP3.54
Rot. Bonds11

About trans-(6S,9S)-4-(cyclohexylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

trans-(6S,9S)-4-(cyclohexylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (PubChem CID 71455164) has the molecular formula C30H52N4O5 and a molecular weight of 548.77 g/mol. Its IUPAC name is trans-(6S,9S)-4-(cyclohexylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Nametrans-(6S,9S)-4-(cyclohexylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
PubChem CID71455164
Molecular FormulaC30H52N4O5
Molecular Weight548.77 g/mol
Exact Mass548.39
IUPAC Nametrans-(6S,9S)-4-(cyclohexylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CCN(CC(C)C)C(=O)CN(CC2CCCCC2)C1=O
InChIInChI=1S/C30H52N4O5/c1-6-25(35)15-11-8-12-16-26-30(39)34(20-24-13-9-7-10-14-24)21-28(37)33(19-22(2)3)18-17-27(36)32(5)23(4)29(38)31-26/h22-24,26H,6-21H2,1-5H3,(H,31,38)/t23-,26-/m0/s1
InChIKeyDMMSSGJOGJDYSF-OZXSUGGESA-N
XLogP3.54
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.77
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-(6S,9S)-4-(cyclohexylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(6S,9S)-4-(cyclohexylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of trans-(6S,9S)-4-(cyclohexylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (CID 71455164) is trans-(6S,9S)-4-(cyclohexylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for trans-(6S,9S)-4-(cyclohexylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for trans-(6S,9S)-4-(cyclohexylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CCN(CC(C)C)C(=O)CN(CC2CCCCC2)C1=O.
What is the InChIKey of trans-(6S,9S)-4-(cyclohexylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is DMMSSGJOGJDYSF-OZXSUGGESA-N. The full InChI is InChI=1S/C30H52N4O5/c1-6-25(35)15-11-8-12-16-26-30(39)34(20-24-13-9-7-10-14-24)21-28(37)33(19-22(2)3)18-17-27(36)32(5)23(4)29(38)31-26/h22-24,26H,6-21H2,1-5H3,(H,31,38)/t23-,26-/m0/s1.
What are the key properties of trans-(6S,9S)-4-(cyclohexylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
trans-(6S,9S)-4-(cyclohexylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 548.77 g/mol, XLogP of 3.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(6S,9S)-4-(cyclohexylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 71455164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).