(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

C23H39N5O5S2 — CID 14759316

IUPAC(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N2
InChIInChI=1S/C23H39N5O5S2/c1-7-13(6)18-23(33)26-15-9-34-35-10-16(25-20(15)30)21(31)27-17(12(4)5)22(32)24-14(8-11(2)3)19(29)28-18/h11-18H,7-10H2,1-6H3,(H,24,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)/t13-,14+,15+,16+,17-,18-/m0/s1
InChIKeyRNCGDQLZIATDOU-ZDRBWGSPSA-N
MW529.73 g/mol
LogP0.57
Rot. Bonds5

About (1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone (PubChem CID 14759316) has the molecular formula C23H39N5O5S2 and a molecular weight of 529.73 g/mol. Its IUPAC name is (1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone.

Molecular Properties

Compound Name(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
PubChem CID14759316
Molecular FormulaC23H39N5O5S2
Molecular Weight529.73 g/mol
Exact Mass529.24
IUPAC Name(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N2
InChIInChI=1S/C23H39N5O5S2/c1-7-13(6)18-23(33)26-15-9-34-35-10-16(25-20(15)30)21(31)27-17(12(4)5)22(32)24-14(8-11(2)3)19(29)28-18/h11-18H,7-10H2,1-6H3,(H,24,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)/t13-,14+,15+,16+,17-,18-/m0/s1
InChIKeyRNCGDQLZIATDOU-ZDRBWGSPSA-N
XLogP0.57
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.73
LogP ≤ 50.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone?
The IUPAC name of (1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone (CID 14759316) is (1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone.
What is the SMILES notation for (1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone?
The canonical SMILES for (1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone is CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N2.
What is the InChIKey of (1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone?
The InChIKey is RNCGDQLZIATDOU-ZDRBWGSPSA-N. The full InChI is InChI=1S/C23H39N5O5S2/c1-7-13(6)18-23(33)26-15-9-34-35-10-16(25-20(15)30)21(31)27-17(12(4)5)22(32)24-14(8-11(2)3)19(29)28-18/h11-18H,7-10H2,1-6H3,(H,24,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)/t13-,14+,15+,16+,17-,18-/m0/s1.
What are the key properties of (1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone?
(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone has a molecular weight of 529.73 g/mol, XLogP of 0.57, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone is sourced from PubChem (CID 14759316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).