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

C31H48N4O5 — CID 71456965

IUPACtrans-(6S,9S)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-4-(2-phenylethyl)-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(CCc2ccccc2)C1=O
InChIInChI=1S/C31H48N4O5/c1-6-26(36)15-11-8-12-16-27-31(40)35(19-17-25-13-9-7-10-14-25)22-29(38)34(21-23(2)3)20-18-28(37)33(5)24(4)30(39)32-27/h7,9-10,13-14,23-24,27H,6,8,11-12,15-22H2,1-5H3,(H,32,39)/t24-,27-/m0/s1
InChIKeyREIROTLQERSECT-IGKIAQTJSA-N
MW556.75 g/mol
LogP3.21
Rot. Bonds12

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

trans-(6S,9S)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-4-(2-phenylethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (PubChem CID 71456965) has the molecular formula C31H48N4O5 and a molecular weight of 556.75 g/mol. Its IUPAC name is trans-(6S,9S)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-4-(2-phenylethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Nametrans-(6S,9S)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-4-(2-phenylethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
PubChem CID71456965
Molecular FormulaC31H48N4O5
Molecular Weight556.75 g/mol
Exact Mass556.36
IUPAC Nametrans-(6S,9S)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-4-(2-phenylethyl)-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(CCc2ccccc2)C1=O
InChIInChI=1S/C31H48N4O5/c1-6-26(36)15-11-8-12-16-27-31(40)35(19-17-25-13-9-7-10-14-25)22-29(38)34(21-23(2)3)20-18-28(37)33(5)24(4)30(39)32-27/h7,9-10,13-14,23-24,27H,6,8,11-12,15-22H2,1-5H3,(H,32,39)/t24-,27-/m0/s1
InChIKeyREIROTLQERSECT-IGKIAQTJSA-N
XLogP3.21
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.75
LogP ≤ 53.21
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)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-4-(2-phenylethyl)-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)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-4-(2-phenylethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of trans-(6S,9S)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-4-(2-phenylethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (CID 71456965) is trans-(6S,9S)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-4-(2-phenylethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for trans-(6S,9S)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-4-(2-phenylethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for trans-(6S,9S)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-4-(2-phenylethyl)-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(CCc2ccccc2)C1=O.
What is the InChIKey of trans-(6S,9S)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-4-(2-phenylethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is REIROTLQERSECT-IGKIAQTJSA-N. The full InChI is InChI=1S/C31H48N4O5/c1-6-26(36)15-11-8-12-16-27-31(40)35(19-17-25-13-9-7-10-14-25)22-29(38)34(21-23(2)3)20-18-28(37)33(5)24(4)30(39)32-27/h7,9-10,13-14,23-24,27H,6,8,11-12,15-22H2,1-5H3,(H,32,39)/t24-,27-/m0/s1.
What are the key properties of trans-(6S,9S)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-4-(2-phenylethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
trans-(6S,9S)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-4-(2-phenylethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 556.75 g/mol, XLogP of 3.21, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(6S,9S)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-4-(2-phenylethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 71456965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).