(5S,8S,11S)-11-benzyl-5-methyl-8-propan-2-yl-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone

C31H38N4O4 — CID 11678158

IUPAC(5S,8S,11S)-11-benzyl-5-methyl-8-propan-2-yl-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCC#Cc2cccc(c2)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C31H38N4O4/c1-21(2)28-31(39)33-22(3)29(37)32-20-25-16-11-15-23(18-25)12-7-4-5-10-17-27(36)34-26(30(38)35-28)19-24-13-8-6-9-14-24/h6,8-9,11,13-16,18,21-22,26,28H,4-5,10,17,19-20H2,1-3H3,(H,32,37)(H,33,39)(H,34,36)(H,35,38)/t22-,26-,28-/m0/s1
InChIKeyKYDHQVCOZGEYAT-MCOVPRHSSA-N
MW530.67 g/mol
LogP2.60
Rot. Bonds3

About (5S,8S,11S)-11-benzyl-5-methyl-8-propan-2-yl-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone

(5S,8S,11S)-11-benzyl-5-methyl-8-propan-2-yl-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone (PubChem CID 11678158) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is (5S,8S,11S)-11-benzyl-5-methyl-8-propan-2-yl-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone.

Molecular Properties

Compound Name(5S,8S,11S)-11-benzyl-5-methyl-8-propan-2-yl-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone
PubChem CID11678158
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Name(5S,8S,11S)-11-benzyl-5-methyl-8-propan-2-yl-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone
SMILESCC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCC#Cc2cccc(c2)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C31H38N4O4/c1-21(2)28-31(39)33-22(3)29(37)32-20-25-16-11-15-23(18-25)12-7-4-5-10-17-27(36)34-26(30(38)35-28)19-24-13-8-6-9-14-24/h6,8-9,11,13-16,18,21-22,26,28H,4-5,10,17,19-20H2,1-3H3,(H,32,37)(H,33,39)(H,34,36)(H,35,38)/t22-,26-,28-/m0/s1
InChIKeyKYDHQVCOZGEYAT-MCOVPRHSSA-N
XLogP2.60
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,8S,11S)-11-benzyl-5-methyl-8-propan-2-yl-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,11S)-11-benzyl-5-methyl-8-propan-2-yl-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone?
The IUPAC name of (5S,8S,11S)-11-benzyl-5-methyl-8-propan-2-yl-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone (CID 11678158) is (5S,8S,11S)-11-benzyl-5-methyl-8-propan-2-yl-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone.
What is the SMILES notation for (5S,8S,11S)-11-benzyl-5-methyl-8-propan-2-yl-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone?
The canonical SMILES for (5S,8S,11S)-11-benzyl-5-methyl-8-propan-2-yl-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone is CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCC#Cc2cccc(c2)CNC(=O)[C@H](C)NC1=O.
What is the InChIKey of (5S,8S,11S)-11-benzyl-5-methyl-8-propan-2-yl-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone?
The InChIKey is KYDHQVCOZGEYAT-MCOVPRHSSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-21(2)28-31(39)33-22(3)29(37)32-20-25-16-11-15-23(18-25)12-7-4-5-10-17-27(36)34-26(30(38)35-28)19-24-13-8-6-9-14-24/h6,8-9,11,13-16,18,21-22,26,28H,4-5,10,17,19-20H2,1-3H3,(H,32,37)(H,33,39)(H,34,36)(H,35,38)/t22-,26-,28-/m0/s1.
What are the key properties of (5S,8S,11S)-11-benzyl-5-methyl-8-propan-2-yl-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone?
(5S,8S,11S)-11-benzyl-5-methyl-8-propan-2-yl-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone has a molecular weight of 530.67 g/mol, XLogP of 2.60, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,11S)-11-benzyl-5-methyl-8-propan-2-yl-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone is sourced from PubChem (CID 11678158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).