trans-(3S,6S)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradecane-2,5,8-trione

C26H48N4O4 — CID 162655573

IUPACtrans-(3S,6S)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradecane-2,5,8-trione
SMILESCC(C)CCC(=O)N1CCCCN(CCC(C)C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C1
InChIInChI=1S/C26H48N4O4/c1-18(2)10-11-24(32)30-14-9-8-13-29(15-12-19(3)4)26(34)22(16-20(5)6)28-25(33)21(7)27-23(31)17-30/h18-22H,8-17H2,1-7H3,(H,27,31)(H,28,33)/t21-,22-/m0/s1
InChIKeyLFHLSBUUTBDSJX-VXKWHMMOSA-N
MW480.69 g/mol
LogP2.96
Rot. Bonds8

About trans-(3S,6S)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradecane-2,5,8-trione

trans-(3S,6S)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradecane-2,5,8-trione (PubChem CID 162655573) has the molecular formula C26H48N4O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is trans-(3S,6S)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradecane-2,5,8-trione.

Molecular Properties

Compound Nametrans-(3S,6S)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradecane-2,5,8-trione
PubChem CID162655573
Molecular FormulaC26H48N4O4
Molecular Weight480.69 g/mol
Exact Mass480.37
IUPAC Nametrans-(3S,6S)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradecane-2,5,8-trione
SMILESCC(C)CCC(=O)N1CCCCN(CCC(C)C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C1
InChIInChI=1S/C26H48N4O4/c1-18(2)10-11-24(32)30-14-9-8-13-29(15-12-19(3)4)26(34)22(16-20(5)6)28-25(33)21(7)27-23(31)17-30/h18-22H,8-17H2,1-7H3,(H,27,31)(H,28,33)/t21-,22-/m0/s1
InChIKeyLFHLSBUUTBDSJX-VXKWHMMOSA-N
XLogP2.96
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.69
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,6S)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradecane-2,5,8-trione?
The IUPAC name of trans-(3S,6S)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradecane-2,5,8-trione (CID 162655573) is trans-(3S,6S)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradecane-2,5,8-trione.
What is the SMILES notation for trans-(3S,6S)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradecane-2,5,8-trione?
The canonical SMILES for trans-(3S,6S)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradecane-2,5,8-trione is CC(C)CCC(=O)N1CCCCN(CCC(C)C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C1.
What is the InChIKey of trans-(3S,6S)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradecane-2,5,8-trione?
The InChIKey is LFHLSBUUTBDSJX-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H48N4O4/c1-18(2)10-11-24(32)30-14-9-8-13-29(15-12-19(3)4)26(34)22(16-20(5)6)28-25(33)21(7)27-23(31)17-30/h18-22H,8-17H2,1-7H3,(H,27,31)(H,28,33)/t21-,22-/m0/s1.
What are the key properties of trans-(3S,6S)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradecane-2,5,8-trione?
trans-(3S,6S)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradecane-2,5,8-trione has a molecular weight of 480.69 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,6S)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradecane-2,5,8-trione is sourced from PubChem (CID 162655573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).