(3S,6S,13E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclopentadec-13-ene-2,5,9-trione

C30H48N4O3 — CID 162647978

IUPAC(3S,6S,13E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclopentadec-13-ene-2,5,9-trione
SMILESCC(C)CCN1C/C=C/CCN(CCCc2ccccc2)C(=O)CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C1=O
InChIInChI=1S/C30H48N4O3/c1-23(2)16-20-34-18-11-7-10-17-33(19-12-15-26-13-8-6-9-14-26)28(35)22-31-25(5)29(36)32-27(30(34)37)21-24(3)4/h6-9,11,13-14,23-25,27,31H,10,12,15-22H2,1-5H3,(H,32,36)/b11-7+/t25-,27-/m0/s1
InChIKeyDVNAGGNSUHKMNV-WSSKNQENSA-N
MW512.74 g/mol
LogP3.79
Rot. Bonds9

About (3S,6S,13E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclopentadec-13-ene-2,5,9-trione

(3S,6S,13E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclopentadec-13-ene-2,5,9-trione (PubChem CID 162647978) has the molecular formula C30H48N4O3 and a molecular weight of 512.74 g/mol. Its IUPAC name is (3S,6S,13E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclopentadec-13-ene-2,5,9-trione.

Molecular Properties

Compound Name(3S,6S,13E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclopentadec-13-ene-2,5,9-trione
PubChem CID162647978
Molecular FormulaC30H48N4O3
Molecular Weight512.74 g/mol
Exact Mass512.37
IUPAC Name(3S,6S,13E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclopentadec-13-ene-2,5,9-trione
SMILESCC(C)CCN1C/C=C/CCN(CCCc2ccccc2)C(=O)CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C1=O
InChIInChI=1S/C30H48N4O3/c1-23(2)16-20-34-18-11-7-10-17-33(19-12-15-26-13-8-6-9-14-26)28(35)22-31-25(5)29(36)32-27(30(34)37)21-24(3)4/h6-9,11,13-14,23-25,27,31H,10,12,15-22H2,1-5H3,(H,32,36)/b11-7+/t25-,27-/m0/s1
InChIKeyDVNAGGNSUHKMNV-WSSKNQENSA-N
XLogP3.79
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.74
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,13E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclopentadec-13-ene-2,5,9-trione?
The IUPAC name of (3S,6S,13E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclopentadec-13-ene-2,5,9-trione (CID 162647978) is (3S,6S,13E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclopentadec-13-ene-2,5,9-trione.
What is the SMILES notation for (3S,6S,13E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclopentadec-13-ene-2,5,9-trione?
The canonical SMILES for (3S,6S,13E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclopentadec-13-ene-2,5,9-trione is CC(C)CCN1C/C=C/CCN(CCCc2ccccc2)C(=O)CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S,6S,13E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclopentadec-13-ene-2,5,9-trione?
The InChIKey is DVNAGGNSUHKMNV-WSSKNQENSA-N. The full InChI is InChI=1S/C30H48N4O3/c1-23(2)16-20-34-18-11-7-10-17-33(19-12-15-26-13-8-6-9-14-26)28(35)22-31-25(5)29(36)32-27(30(34)37)21-24(3)4/h6-9,11,13-14,23-25,27,31H,10,12,15-22H2,1-5H3,(H,32,36)/b11-7+/t25-,27-/m0/s1.
What are the key properties of (3S,6S,13E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclopentadec-13-ene-2,5,9-trione?
(3S,6S,13E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclopentadec-13-ene-2,5,9-trione has a molecular weight of 512.74 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,13E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclopentadec-13-ene-2,5,9-trione is sourced from PubChem (CID 162647978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).